ThTe2Br
Alexandria ALEXAlex-ID: agm003633754 · 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
ABC2_819_spg166
ThTe2 ThTe3 ThBr4
2022-04-14 05:08:06.474435
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003633754).
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 agm003633754
data_agm003633754
_cell_length_a 4.50666
_cell_length_b 7.82310
_cell_length_c 9.58241
_cell_angle_alpha 103.49794
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 328.50623
_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
Th1 Th 0.42244 0.24996 0.00008 1.00000
Th2 Th 0.92244 0.75004 0.99992 1.00000
Te1 Te 0.42253 0.63721 0.19112 1.00000
Te2 Te 0.42253 0.86282 0.80868 1.00000
Te3 Te 0.92253 0.13718 0.19132 1.00000
Te4 Te 0.92253 0.36279 0.80888 1.00000
Br1 Br 0.92265 0.24981 0.50023 1.00000
Br2 Br 0.42265 0.75019 0.49977 1.00000
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