TiAs2Br
Alexandria ALEXAlex-ID: agm002898024 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_234_spg122
TiAs2 TiBr4 As
2016-03-14 15:27:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002898024).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002898024
data_agm002898024
_cell_length_a 4.02352
_cell_length_b 4.02352
_cell_length_c 11.02372
_cell_angle_alpha 79.48496
_cell_angle_beta 79.48496
_cell_angle_gamma 90.00000
_cell_volume 172.41359
_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
As1 As 0.55794 0.12500 0.25000 1.00000
As2 As 0.19206 0.62500 0.25000 1.00000
As3 As 0.37500 0.44206 0.75000 1.00000
As4 As 0.87500 0.80794 0.75000 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
Br2 Br 0.75000 0.25000 0.50000 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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