CdH20C2S2(NO2)6
Alexandria ALEXAlex-ID: agm005269256 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6E12F20_0_spg2
CdCO3 H8S(NO2)2 CdSN H6C(NO)2 H5CNO3 N2
2024-10-04 20:25:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005269256).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005269256
data_agm005269256
_cell_length_a 6.46829
_cell_length_b 6.50200
_cell_length_c 10.12162
_cell_angle_alpha 91.11085
_cell_angle_beta 96.61426
_cell_angle_gamma 109.37220
_cell_volume 398.15547
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd1 Cd 0.50000 0.50000 0.50000 1.00000
H1 H 0.67185 0.94540 0.62249 1.00000
H2 H 0.32815 0.05460 0.37751 1.00000
H3 H 0.40691 0.88592 0.60974 1.00000
H4 H 0.59309 0.11408 0.39026 1.00000
H5 H 0.88500 0.41153 0.64351 1.00000
H6 H 0.11500 0.58847 0.35649 1.00000
H7 H 0.95079 0.67481 0.63990 1.00000
H8 H 0.04921 0.32519 0.36010 1.00000
H9 H 0.80000 0.17090 0.84388 1.00000
H10 H 0.20000 0.82910 0.15612 1.00000
H11 H 0.75283 0.03596 0.99052 1.00000
H12 H 0.24717 0.96404 0.00948 1.00000
H13 H 0.67238 0.44842 0.17907 1.00000
H14 H 0.32762 0.55158 0.82093 1.00000
H15 H 0.70785 0.19407 0.17643 1.00000
H16 H 0.29215 0.80593 0.82357 1.00000
H17 H 0.75462 0.52484 0.83619 1.00000
H18 H 0.24538 0.47516 0.16381 1.00000
H19 H 0.75548 0.65394 0.99264 1.00000
H20 H 0.24452 0.34606 0.00736 1.00000
C1 C 0.72466 0.33409 0.99737 1.00000
C2 C 0.27534 0.66591 0.00263 1.00000
S1 S 0.85308 0.86356 0.28252 1.00000
S2 S 0.14692 0.13644 0.71748 1.00000
N1 N 0.73517 0.15716 0.93221 1.00000
N2 N 0.26483 0.84284 0.06779 1.00000
N3 N 0.69688 0.32476 0.12627 1.00000
N4 N 0.30312 0.67524 0.87373 1.00000
N5 N 0.73559 0.51604 0.93499 1.00000
N6 N 0.26441 0.48396 0.06501 1.00000
O1 O 0.52748 0.82548 0.60390 1.00000
O2 O 0.47252 0.17452 0.39610 1.00000
O3 O 0.82642 0.53508 0.64229 1.00000
O4 O 0.17358 0.46492 0.35771 1.00000
O5 O 0.81642 0.87397 0.13555 1.00000
O6 O 0.18358 0.12603 0.86445 1.00000
O7 O 0.84043 0.06500 0.34978 1.00000
O8 O 0.15957 0.93500 0.65022 1.00000
O9 O 0.68176 0.66463 0.32221 1.00000
O10 O 0.31824 0.33537 0.67779 1.00000
O11 O 0.07789 0.84472 0.32164 1.00000
O12 O 0.92211 0.15528 0.67836 1.00000
