AlCdS3
Alexandria ALEXAlex-ID: agm003725152 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_925_spg11
CdS18 Al2CdS4 CdS
2022-04-15 09:59:41.236202
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003725152).
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 agm003725152
data_agm003725152
_cell_length_a 3.94331
_cell_length_b 6.03478
_cell_length_c 9.63343
_cell_angle_alpha 93.75724
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 228.75380
_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
Al1 Al 0.25000 0.08074 0.13038 1.00000
Al2 Al 0.75000 0.91926 0.86962 1.00000
Cd1 Cd 0.25000 0.35652 0.63241 1.00000
Cd2 Cd 0.75000 0.64348 0.36759 1.00000
S1 S 0.75000 0.08035 0.66241 1.00000
S2 S 0.75000 0.63847 0.65708 1.00000
S3 S 0.25000 0.91965 0.33759 1.00000
S4 S 0.25000 0.36153 0.34292 1.00000
S5 S 0.25000 0.77873 0.95869 1.00000
S6 S 0.75000 0.22127 0.04131 1.00000
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