CsTl2Te4As
Alexandria ALEXAlex-ID: agm004870596 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_272_spg15
TlTe2As Cs2Te5 Tl2Te As
2022-07-13 09:16:05.032494
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004870596).
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 agm004870596
data_agm004870596
_cell_length_a 9.35974
_cell_length_b 9.35974
_cell_length_c 9.25135
_cell_angle_alpha 119.75034
_cell_angle_beta 119.75041
_cell_angle_gamma 90.07181
_cell_volume 577.02852
_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 0.00000 0.50000 0.00001 1.00000
Cs2 Cs 1.00000 0.50000 0.49999 1.00000
Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Tl2 Tl 0.50000 0.00000 0.50000 1.00000
Tl3 Tl 0.00000 0.00000 0.50000 1.00000
Tl4 Tl 0.50000 0.50000 1.00000 1.00000
Te1 Te 0.26720 0.80280 0.03578 1.00000
Te2 Te 0.69719 0.23280 0.46422 1.00000
Te3 Te 0.30280 0.76719 0.53578 1.00000
Te4 Te 0.73281 0.19720 0.96422 1.00000
Te5 Te 0.73461 0.76712 0.96594 1.00000
Te6 Te 0.73288 0.76539 0.53406 1.00000
Te7 Te 0.26712 0.23461 0.46594 1.00000
Te8 Te 0.26539 0.23288 0.03406 1.00000
As1 As 0.50000 0.50000 0.50000 1.00000
As2 As 0.99999 0.00000 1.00000 1.00000
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