TaZnB2
Alexandria ALEXAlex-ID: agm002137283 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_469_spg62
TaB2 Zn
2023-03-24 07:49:05.859177
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002137283).
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 agm002137283
data_agm002137283
_cell_length_a 3.07140
_cell_length_b 6.48436
_cell_length_c 8.45097
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 168.31001
_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
Zn1 Zn 0.75000 0.99852 0.38604 1.00000
Zn2 Zn 0.75000 0.49852 0.11396 1.00000
Zn3 Zn 0.25000 0.00148 0.61396 1.00000
Zn4 Zn 0.25000 0.50148 0.88604 1.00000
B1 B 0.25000 0.66206 0.66276 1.00000
B2 B 0.75000 0.33794 0.33724 1.00000
B3 B 0.25000 0.16206 0.83724 1.00000
B4 B 0.75000 0.83794 0.16276 1.00000
B5 B 0.25000 0.77437 0.07924 1.00000
B6 B 0.75000 0.72563 0.57924 1.00000
B7 B 0.25000 0.27437 0.42076 1.00000
B8 B 0.75000 0.22563 0.92076 1.00000
Ta1 Ta 0.25000 0.63672 0.36687 1.00000
Ta2 Ta 0.75000 0.36328 0.63313 1.00000
Ta3 Ta 0.25000 0.13672 0.13313 1.00000
Ta4 Ta 0.75000 0.86328 0.86687 1.00000
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