Ca4Te2AsBr
Alexandria ALEXAlex-ID: agm004854259 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_343_spg10
Ca2AsBr CaTe
2022-07-18 00:56:38.755614
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004854259).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004854259
data_agm004854259
_cell_length_a 4.43034
_cell_length_b 7.62324
_cell_length_c 7.61855
_cell_angle_alpha 71.25232
_cell_angle_beta 89.99972
_cell_angle_gamma 89.99968
_cell_volume 243.65344
_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 0.00000 0.74505 0.72891 1.00000
Ca2 Ca 1.00000 0.25495 0.27109 1.00000
Ca3 Ca 0.50000 0.73024 0.27250 1.00000
Ca4 Ca 0.50000 0.26976 0.72750 1.00000
Te1 Te 0.00000 0.00000 1.00000 1.00000
Te2 Te 0.50000 0.00000 0.50000 1.00000
As1 As 0.00000 0.49999 0.50000 1.00000
Br1 Br 0.50000 0.50000 1.00000 1.00000
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