-    MALACHITE     -    Cu2CO3(OH)2

Theoretical atomic positions and lattice parameters at experimental volum from AMCSD 

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  9.5020  11.9740  3.2400 
Angles (°):  90  98.75  90 

Symmetry (theoretical): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  9.5955  12.1985  3.1729 
Angles (°):  90  101.17  90 

Cell contents: 

Number of atoms:  40 
Number of atom types:  4 
Chemical composition:  0 

Atomic positions (theoretical):

Cu:  0.4858  0.2888  0.9416 
Cu:  0.2058  0.3913  0.4159 
O:  0.1386  0.1178  0.2364 
O:  0.3113  0.2329  0.5162 
O:  0.3407  0.0549  0.6191 
O:  0.0789  0.3475  0.9076 
O:  0.3566  0.4077  0.8885 
C:  0.2629  0.1346  0.4562 
H:  0.9940  0.3979  0.8225 
H:  0.3846  0.4867  0.8933 
Cu:  0.0142  0.7888  0.0584 
Cu:  0.2942  0.8913  0.5841 
O:  0.3614  0.6178  0.7636 
O:  0.1887  0.7329  0.4838 
O:  0.1593  0.5549  0.3809 
O:  0.4211  0.8475  0.0924 
O:  0.1434  0.9077  0.1115 
C:  0.2371  0.6346  0.5438 
H:  0.5060  0.8979  0.1775 
H:  0.1154  0.9867  0.1067 
Cu:  0.5142  0.7112  0.0584 
Cu:  0.7942  0.6087  0.5841 
O:  0.8614  0.8822  0.7636 
O:  0.6887  0.7671  0.4838 
O:  0.6593  0.9451  0.3809 
O:  0.9211  0.6525  0.0924 
O:  0.6434  0.5923  0.1115 
C:  0.7371  0.8654  0.5438 
H:  0.0060  0.6021  0.1775 
H:  0.6154  0.5133  0.1067 
Cu:  0.9858  0.2112  0.9416 
Cu:  0.7058  0.1087  0.4159 
O:  0.6386  0.3822  0.2364 
O:  0.8113  0.2671  0.5162 
O:  0.8407  0.4451  0.6191 
O:  0.5789  0.1525  0.9076 
O:  0.8566  0.0923  0.8885 
C:  0.7629  0.3654  0.4562 
H:  0.4940  0.1021  0.8225 
H:  0.8846  0.0133  0.8933 
Atom type  X  Y  Z 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

 Nx:  Ny:  Nz: 
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.
     

Powder Raman 

Powder Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

Choose the polarization of the lasers.

I ∥ 
I ⊥ 
I Total 
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1
Ac
-7
-7
-7
-7
2
Ac
-5
-5
-5
-5
3
Ac
0
0
0
0
4
Ag
34
34
34
34
5.677e+46
0.1
5.118e+46
0.1
1.080e+47
0.2
5
Bg
35
35
35
35
7.712e+46
0.1
6.120e+46
0.1
1.383e+47
0.2
6
Au
43
43
43
43
7
Bg
54
54
54
54
8.675e+47
1.2
5.162e+47
0.7
1.384e+48
2.0
8
Au
61
61
62
61
1.759e+46
0.0
8.387e+45
0.0
2.597e+46
0.0
9
Ag
71
71
71
71
5.286e+48
7.6
3.058e+48
4.4
8.345e+48
12.0
10
Ag
77
77
77
77
7.119e+48
10.2
2.493e+48
3.6
9.612e+48
13.8
11
Ag
85
87
85
88
4.104e+47
0.6
2.949e+47
0.4
7.053e+47
1.0
12
Bu
88
88
88
88
1.115e+49
16.0
8.011e+48
11.5
1.916e+49
27.5
13
Au
90
91
90
91
1.373e+47
0.2
9.347e+46
0.1
2.308e+47
0.3
14
Bg
101
101
101
101
1.891e+48
2.7
9.440e+47
1.4
2.835e+48
4.1
15
Au
106
106
108
106
9.851e+45
0.0
3.363e+45
0.0
1.321e+46
0.0
16
Bg
108
108
108
108
4.224e+48
6.1
1.457e+48
2.1
5.681e+48
8.1
17
Bg
108
109
109
109
1.492e+49
21.4
4.956e+48
7.1
1.987e+49
28.5
18
Ag
109
110
109
110
1.401e+49
20.1
4.638e+48
6.7
1.865e+49
26.7
19
Ag
120
120
120
120
1.874e+49
26.9
7.444e+48
10.7
2.618e+49
37.5
20
Bu
125
126
125
126
4.076e+46
0.1
1.568e+46
0.0
5.644e+46
0.1
21
Bg
132
132
132
132
1.181e+46
0.0
7.202e+45
0.0
1.901e+46
0.0
22
Bu
135
138
135
136
2.048e+45
0.0
1.620e+45
0.0
3.668e+45
0.0
23
Ag
149
149
149
149
4.869e+47
0.7
1.247e+47
0.2
6.116e+47
0.9
24
Au
150
150
154
150
8.116e+45
0.0
4.662e+45
0.0
1.278e+46
0.0
25
Bg
154
154
156
154
3.405e+47
0.5
1.025e+47
0.1
4.430e+47
0.6
26
Bu
158
164
158
163
27
Bg
165
165
165
165
3.111e+46
0.0
3.552e+46
0.1
6.663e+46
0.1
28
Bu
168
170
168
170
2.023e+45
0.0
9.175e+44
0.0
2.941e+45
0.0
29
Ag
170
170
170
170
1.300e+49
18.6
8.994e+48
12.9
2.200e+49
31.5
30
Bg
170
170
170
170
9.427e+47
1.4
6.571e+47
0.9
1.600e+48
2.3
31
Ag
170
179
174
174
4.683e+48
6.7
3.316e+48
4.8
7.998e+48
11.5
32
Ag
179
180
179
179
7.459e+48
10.7
4.172e+48
6.0
1.163e+49
16.7
33
Au
181
181
181
181
2.025e+46
0.0
1.048e+46
0.0
3.073e+46
0.0
34
Bu
181
181
182
183
5.302e+45
0.0
2.806e+45
0.0
8.108e+45
0.0
35
Au
185
185
188
185
1.790e+45
0.0
9.152e+44
0.0
2.705e+45
0.0
36
Bg
188
188
190
188
5.677e+46
0.1
3.038e+46
0.0
8.714e+46
0.1
37
Bu
190
191
197
190
4.598e+45
0.0
3.959e+45
0.0
8.556e+45
0.0
38
Au
210
210
210
210
6.648e+45
0.0
3.489e+45
0.0
1.014e+46
0.0
39
Ag
212
212
212
212
5.347e+49
76.7
1.628e+49
23.3
6.974e+49
100.0
40
Bg
213
213
213
213
3.197e+47
0.5
2.370e+47
0.3
5.567e+47
0.8
41
Bg
238
238
238
238
3.806e+47
0.5
2.115e+47
0.3
5.921e+47
0.8
42
Ag
241
241
241
241
2.359e+48
3.4
1.188e+48
1.7
3.547e+48
5.1
43
Bg
242
242
242
242
3.915e+46
0.1
2.621e+46
0.0
6.536e+46
0.1
44
Ag
246
246
246
246
4.214e+48
6.0
2.252e+48
3.2
6.466e+48
9.3
45
Au
250
250
250
250
1.731e+46
0.0
6.399e+45
0.0
2.371e+46
0.0
46
Bu
251
251
266
251
1.038e+46
0.0
3.108e+45
0.0
1.349e+46
0.0
47
Bg
272
272
272
272
8.722e+46
0.1
5.988e+46
0.1
1.471e+47
0.2
48
Bu
287
289
287
287
1.379e+46
0.0
5.113e+45
0.0
1.891e+46
0.0
49
Au
292
292
292
292
6.963e+47
1.0
2.441e+47
0.4
9.404e+47
1.3
50
Bu
292
293
292
293
6.754e+48
9.7
2.768e+48
4.0
9.522e+48
13.7
51
Ag
296
296
296
296
3.055e+49
43.8
9.238e+48
13.2
3.979e+49
57.1
52
Au
300
300
308
300
4.730e+47
0.7
1.428e+47
0.2
6.158e+47
0.9
53
Bg
361
361
361
361
1.826e+48
2.6
1.337e+48
1.9
3.163e+48
4.5
54
Ag
361
361
361
362
6.489e+47
0.9
4.839e+47
0.7
1.133e+48
1.6
55
Bg
364
364
364
364
4.445e+46
0.1
4.253e+46
0.1
8.698e+46
0.1
56
Au
373
373
374
373
1.330e+45
0.0
8.740e+44
0.0
2.204e+45
0.0
57
Bg
416
416
416
416
2.742e+45
0.0
3.654e+45
0.0
6.395e+45
0.0
58
Au
431
431
432
431
4.965e+45
0.0
1.589e+45
0.0
6.554e+45
0.0
59
Bu
433
433
436
433
1.325e+46
0.0
4.382e+45
0.0
1.763e+46
0.0
60
Ag
439
439
439
439
5.502e+48
7.9
1.852e+48
2.7
7.354e+48
10.5
61
Ag
467
467
467
467
4.285e+48
6.1
1.966e+48
2.8
6.251e+48
9.0
62
Bu
482
482
482
482
1.348e+45
0.0
4.949e+44
0.0
1.843e+45
0.0
63
Bg
487
487
487
487
5.086e+46
0.1
5.975e+46
0.1
1.106e+47
0.2
64
Au
502
502
502
502
3.673e+45
0.0
1.999e+45
0.0
5.671e+45
0.0
65
Bu
508
508
508
509
6.637e+45
0.0
3.475e+45
0.0
1.011e+46
0.0
66
Ag
516
516
516
516
1.868e+49
26.8
1.011e+49
14.5
2.878e+49
41.3
67
Au
535
535
535
535
3.248e+45
0.0
2.000e+45
0.0
5.248e+45
0.0
68
Bg
539
539
539
539
1.915e+46
0.0
2.919e+46
0.0
4.834e+46
0.1
69
Au
560
560
562
560
1.667e+45
0.0
5.426e+44
0.0
2.209e+45
0.0
70
Bg
562
562
565
562
8.355e+45
0.0
3.456e+45
0.0
1.181e+46
0.0
71
Bu
572
573
572
573
72
Ag
581
581
581
581
4.625e+48
6.6
1.510e+48
2.2
6.136e+48
8.8
73
Ag
709
709
709
709
1.657e+48
2.4
9.711e+47
1.4
2.628e+48
3.8
74
Bu
713
713
713
713
2.011e+45
0.0
2.047e+45
0.0
4.058e+45
0.0
75
Au
713
713
714
713
1.313e+46
0.0
1.399e+46
0.0
2.713e+46
0.0
76
Bu
714
714
714
714
4.781e+45
0.0
3.068e+45
0.0
7.848e+45
0.0
77
Au
732
732
732
732
78
Au
734
734
734
734
1.605e+45
0.0
1.503e+45
0.0
3.109e+45
0.0
79
Ag
735
735
735
735
80
Au
735
736
735
735
5.972e+45
0.0
3.678e+45
0.0
9.650e+45
0.0
81
Ag
761
761
761
761
1.372e+49
19.7
6.283e+48
9.0
2.000e+49
28.7
82
Bg
763
763
763
763
1.439e+46
0.0
2.098e+46
0.0
3.537e+46
0.1
83
Au
764
764
765
764
84
Bu
765
765
765
765
1.010e+45
0.0
6.994e+44
0.0
1.709e+45
0.0
85
Ag
766
766
766
766
2.384e+48
3.4
1.775e+48
2.5
4.160e+48
6.0
86
Bg
767
767
767
767
1.636e+46
0.0
2.079e+46
0.0
3.715e+46
0.1
87
Au
785
785
790
785
88
Bu
790
791
790
791
89
Bu
978
979
978
979
90
Au
979
979
980
979
91
Ag
983
983
983
983
2.050e+48
2.9
4.610e+47
0.7
2.511e+48
3.6
92
Bg
983
983
983
983
6.366e+46
0.1
1.679e+46
0.0
8.045e+46
0.1
93
Au
1031
1031
1031
1031
94
Bu
1047
1047
1047
1047
95
Ag
1061
1061
1061
1061
2.351e+48
3.4
1.742e+48
2.5
4.092e+48
5.9
96
Bg
1071
1071
1071
1071
4.696e+45
0.0
6.572e+45
0.0
1.127e+46
0.0
97
Bu
1077
1078
1077
1078
98
Au
1079
1079
1079
1079
99
Ag
1138
1138
1138
1138
1.833e+48
2.6
8.228e+47
1.2
2.656e+48
3.8
100
Bg
1146
1146
1146
1146
1.777e+45
0.0
2.759e+45
0.0
4.536e+45
0.0
101
Bu
1180
1181
1180
1180
102
Au
1184
1184
1187
1184
103
Ag
1207
1207
1207
1207
5.626e+47
0.8
2.883e+47
0.4
8.508e+47
1.2
104
Bg
1209
1209
1209
1209
3.063e+48
4.4
1.455e+48
2.1
4.518e+48
6.5
105
Bg
1375
1375
1375
1375
3.032e+46
0.0
5.106e+46
0.1
8.138e+46
0.1
106
Bu
1379
1379
1379
1379
107
Au
1382
1382
1383
1382
108
Ag
1385
1385
1385
1385
5.870e+48
8.4
2.813e+48
4.0
8.683e+48
12.5
109
Au
1434
1434
1435
1434
7.114e+44
0.0
2.835e+44
0.0
9.949e+44
0.0
110
Bg
1435
1435
1436
1435
5.293e+45
0.0
5.172e+45
0.0
1.046e+46
0.0
111
Ag
1436
1436
1437
1436
1.822e+48
2.6
7.211e+47
1.0
2.543e+48
3.6
112
Bu
1437
1438
1443
1438
1.463e+45
0.0
5.693e+44
0.0
2.032e+45
0.0
113
Au
2837
2837
2837
2837
3.963e+45
0.0
2.205e+45
0.0
6.168e+45
0.0
114
Bg
2842
2842
2842
2842
2.919e+46
0.0
2.228e+46
0.0
5.147e+46
0.1
115
Ag
2843
2844
2843
2844
2.440e+47
0.3
1.340e+47
0.2
3.780e+47
0.5
116
Bg
2845
2847
2845
2845
1.670e+48
2.4
9.152e+47
1.3
2.585e+48
3.7
117
Ag
3088
3088
3088
3088
4.673e+48
6.7
1.356e+48
1.9
6.029e+48
8.6
118
Bg
3095
3095
3095
3095
2.713e+45
0.0
1.151e+45
0.0
3.864e+45
0.0
119
Au
3098
3098
3102
3098
120
Bu
3105
3107
3105
3106
No.  Char.  ω TO  ω LOx  ω LOy  ω LOz  I ∥  I ⊥  I Total 

You can define the size of the supercell for the visualization of the vibration.

Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.