CsAs2P
Alexandria ALEXAlex-ID: agm005682889 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1115_spg14
Cs3As11 Cs3As7 Cs3P7
2023-07-13 08:10:01.378587
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682889).
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 agm005682889
data_agm005682889
_cell_length_a 5.30212
_cell_length_b 6.62441
_cell_length_c 15.94380
_cell_angle_alpha 93.11568
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 559.17295
_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
Cs1 Cs 0.82141 0.50507 0.18926 1.00000
Cs2 Cs 0.17859 0.49493 0.81074 1.00000
Cs3 Cs 0.32141 0.99493 0.31074 1.00000
Cs4 Cs 0.67859 0.00507 0.68926 1.00000
As1 As 0.02234 0.99727 0.89346 1.00000
As2 As 0.97766 0.00273 0.10654 1.00000
As3 As 0.52234 0.50273 0.60654 1.00000
As4 As 0.47766 0.49727 0.39346 1.00000
As5 As 0.30465 0.55883 0.03641 1.00000
As6 As 0.69535 0.44117 0.96359 1.00000
As7 As 0.80465 0.94117 0.46359 1.00000
As8 As 0.19535 0.05883 0.53641 1.00000
P1 P 0.77241 0.60225 0.49305 1.00000
P2 P 0.22759 0.39775 0.50695 1.00000
P3 P 0.27241 0.89775 0.00695 1.00000
P4 P 0.72759 0.10225 0.99305 1.00000
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