ZrTeBr
Alexandria ALEXAlex-ID: agm005607458 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_8447_spg12
ZrBr3 Zr3Te4 ZrTe2
2023-06-20 13:10:57.684129
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607458).
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 agm005607458
data_agm005607458
_cell_length_a 7.80340
_cell_length_b 7.80340
_cell_length_c 6.84836
_cell_angle_alpha 79.96512
_cell_angle_beta 79.96512
_cell_angle_gamma 28.40510
_cell_volume 195.14550
_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
Zr1 Zr 0.24629 0.24629 0.71107 1.00000
Zr2 Zr 0.75371 0.75371 0.28893 1.00000
Te1 Te 0.61610 0.61610 0.63513 1.00000
Te2 Te 0.38390 0.38390 0.36487 1.00000
Br1 Br 0.84927 0.84927 0.88004 1.00000
Br2 Br 0.15073 0.15073 0.11996 1.00000
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