Ca6AsP2Br3
Alexandria ALEXAlex-ID: agm034891362 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
Ca2AsBr Ca2PBr
2024-12-23 08:30:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034891362).
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 agm034891362
data_agm034891362
_cell_length_a 9.64209
_cell_length_b 9.64209
_cell_length_c 8.64253
_cell_angle_alpha 76.18754
_cell_angle_beta 103.81246
_cell_angle_gamma 154.46811
_cell_volume 335.78026
_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 0.34132 0.65868 0.38641 1.00000
Ca2 Ca 0.67802 0.32198 0.05748 1.00000
Ca3 Ca 0.65868 0.34132 0.61359 1.00000
Ca4 Ca 0.01205 0.98795 0.73034 1.00000
Ca5 Ca 0.98795 0.01205 0.26966 1.00000
Ca6 Ca 0.32198 0.67802 0.94252 1.00000
As1 As 0.50000 0.50000 0.50000 1.00000
P1 P 0.83293 0.16707 0.16466 1.00000
P2 P 0.16707 0.83293 0.83534 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.83252 0.16748 0.66649 1.00000
Br3 Br 0.16748 0.83252 0.33350 1.00000
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