Ca3S2Br
Alexandria ALEXAlex-ID: agm005802352 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1467_spg63
CaS Ca CaBr2
2023-08-25 03:40:40.771736
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802352).
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 agm005802352
data_agm005802352
_cell_length_a 4.16043
_cell_length_b 8.04007
_cell_length_c 11.40186
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.99478
_cell_volume 368.40786
_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
Ca1 Ca 0.62781 0.25561 0.01654 1.00000
Ca2 Ca 0.99652 0.99305 0.75000 1.00000
Ca3 Ca 0.62781 0.25561 0.48346 1.00000
Ca4 Ca 0.00348 0.00695 0.25000 1.00000
Ca5 Ca 0.37219 0.74439 0.98346 1.00000
Ca6 Ca 0.37219 0.74439 0.51654 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.00000 0.00000 0.50000 1.00000
S3 S 0.61751 0.23503 0.25000 1.00000
S4 S 0.38249 0.76497 0.75000 1.00000
Br1 Br 0.36120 0.72240 0.25000 1.00000
Br2 Br 0.63880 0.27760 0.75000 1.00000
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