Ho2CdS4
Alexandria ALEXAlex-ID: agm005238732 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_6_spg74
Ho2S3 CdS
2023-05-06 20:44:33.578502
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238732).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005238732
data_agm005238732
_cell_length_a 8.02176
_cell_length_b 8.02176
_cell_length_c 8.02176
_cell_angle_alpha 120.88230
_cell_angle_beta 120.16789
_cell_angle_gamma 89.09403
_cell_volume 362.03656
_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
Ho1 Ho 0.61621 0.36621 0.25000 1.00000
Ho2 Ho 0.38379 0.63379 0.75000 1.00000
Ho3 Ho 0.00000 0.00000 0.00000 1.00000
Ho4 Ho 0.50000 0.00000 0.50000 1.00000
Cd1 Cd 0.00000 0.50000 0.00000 1.00000
Cd2 Cd 0.00000 0.00000 0.50000 1.00000
S1 S 0.75127 0.76571 0.51444 1.00000
S2 S 0.75127 0.23682 0.98556 1.00000
S3 S 0.75875 0.23919 0.51956 1.00000
S4 S 0.21964 0.23919 0.98044 1.00000
S5 S 0.24873 0.23429 0.48556 1.00000
S6 S 0.24873 0.76318 0.01444 1.00000
S7 S 0.24125 0.76081 0.48044 1.00000
S8 S 0.78036 0.76081 0.01956 1.00000
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