Cs5Te2HO
Alexandria ALEXAlex-ID: agm005167597 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_250_spg107
CsHO Cs2Te
2023-01-07 21:32:06.191058
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167597).
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 agm005167597
data_agm005167597
_cell_length_a 8.11088
_cell_length_b 8.11088
_cell_length_c 8.11088
_cell_angle_alpha 96.11970
_cell_angle_beta 116.53197
_cell_angle_gamma 116.53197
_cell_volume 394.64171
_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 0.49338 0.22913 0.22913 1.00000
Cs2 Cs 0.50662 0.73576 0.73576 1.00000
Cs3 Cs 0.00000 0.73576 0.22914 1.00000
Cs4 Cs 0.00000 0.22914 0.73576 1.00000
Cs5 Cs 1.00000 0.23083 0.23083 1.00000
Te1 Te 0.50000 0.23390 0.73390 1.00000
Te2 Te 0.50000 0.73390 0.23390 1.00000
H1 H 1.00000 0.89081 0.89081 1.00000
O1 O 0.00000 0.98082 0.98082 1.00000
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