Ca6As8Br
Alexandria ALEXAlex-ID: agm071908406 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_916_spg2
Ca2As3 Ca3AsBr3 CaAs3
2024-10-05 11:47:28.588138
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071908406).
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 agm071908406
data_agm071908406
_cell_length_a 5.87705
_cell_length_b 8.87972
_cell_length_c 8.90834
_cell_angle_alpha 63.39520
_cell_angle_beta 74.60781
_cell_angle_gamma 74.15794
_cell_volume 394.30428
_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 0.79748 0.03136 0.34008 1.00000
Ca2 Ca 0.55337 0.23073 0.89833 1.00000
Ca3 Ca 0.89578 0.60430 0.77128 1.00000
Ca4 Ca 0.20252 0.96864 0.65992 1.00000
Ca5 Ca 0.44663 0.76927 0.10167 1.00000
Ca6 Ca 0.10422 0.39570 0.22872 1.00000
As1 As 0.68643 0.27995 0.53421 1.00000
As2 As 0.31357 0.72005 0.46579 1.00000
As3 As 0.67136 0.97085 0.71678 1.00000
As4 As 0.62233 0.41981 0.12650 1.00000
As5 As 0.02616 0.35296 0.60999 1.00000
As6 As 0.32864 0.02915 0.28322 1.00000
As7 As 0.37767 0.58019 0.87350 1.00000
As8 As 0.97384 0.64704 0.39001 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
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