Cr3Te5Br
Alexandria ALEXAlex-ID: agm072289720 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1064_spg191
CrTeBr CrTe2
2024-09-24 03:30:28.597435
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072289720).
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 agm072289720
data_agm072289720
_cell_length_a 5.76261
_cell_length_b 5.76261
_cell_length_c 8.00527
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 230.22083
_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
Cr1 Cr 0.50000 0.50000 0.50000 1.00000
Cr2 Cr 0.50000 0.00000 0.50000 1.00000
Cr3 Cr 0.00000 0.50000 0.50000 1.00000
Te1 Te 0.00000 0.00000 0.50000 1.00000
Te2 Te 0.66667 0.33333 0.75499 1.00000
Te3 Te 0.33333 0.66667 0.24501 1.00000
Te4 Te 0.33333 0.66667 0.75499 1.00000
Te5 Te 0.66667 0.33333 0.24501 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
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