CdCu2SnSeS3
Alexandria ALEXAlex-ID: agm010876299 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E3_22_spg8
Cu3SnS4 SnSe CdSe CdS
2024-04-24 06:52:02.232488
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010876299).
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 agm010876299
data_agm010876299
_cell_length_a 5.69857
_cell_length_b 5.69857
_cell_length_c 6.86245
_cell_angle_alpha 65.70839
_cell_angle_beta 65.70839
_cell_angle_gamma 90.05244
_cell_volume 181.21124
_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 0.00071 0.00071 0.98947 1.00000
Cu1 Cu 0.72921 0.25817 0.51046 1.00000
Cu2 Cu 0.25817 0.72921 0.51046 1.00000
Sn1 Sn 0.50730 0.50730 0.99486 1.00000
Se1 Se 0.11326 0.11326 0.28564 1.00000
S1 S 0.60766 0.60766 0.27459 1.00000
S2 S 0.88292 0.40077 0.71727 1.00000
S3 S 0.40077 0.88292 0.71727 1.00000
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