TaBrCl
Alexandria ALEXAlex-ID: agm005672198 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_255_spg63
Ta3Br7 Ta2Cl5 Ta
2023-06-17 04:31:52.823386
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672198).
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 agm005672198
data_agm005672198
_cell_length_a 4.98128
_cell_length_b 7.79321
_cell_length_c 4.59835
_cell_angle_alpha 102.13161
_cell_angle_beta 90.00007
_cell_angle_gamma 89.99796
_cell_volume 174.52233
_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
Ta1 Ta 0.16123 0.85957 0.69328 1.00000
Ta2 Ta 0.66124 0.74045 0.65044 1.00000
Br1 Br 0.16125 0.52021 0.57197 1.00000
Br2 Br 0.66122 0.07981 0.77174 1.00000
Cl1 Cl 0.16123 0.98403 0.23759 1.00000
Cl2 Cl 0.66125 0.61599 0.10613 1.00000
获取直接链接