BaTlAu
Alexandria ALEXAlex-ID: agm002201151 · 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
ABC_6_spg62
BaTl2 BaAu2
2018-07-16 20:25:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201151).
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 agm002201151
data_agm002201151
_cell_length_a 5.04261
_cell_length_b 8.07593
_cell_length_c 9.14152
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 372.27735
_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
Tl1 Tl 0.75000 0.34491 0.56432 1.00000
Tl2 Tl 0.25000 0.15509 0.06432 1.00000
Tl3 Tl 0.25000 0.65509 0.43568 1.00000
Tl4 Tl 0.75000 0.84491 0.93568 1.00000
Au1 Au 0.25000 0.77569 0.11503 1.00000
Au2 Au 0.25000 0.27569 0.38497 1.00000
Au3 Au 0.75000 0.72431 0.61503 1.00000
Au4 Au 0.75000 0.22431 0.88497 1.00000
Ba1 Ba 0.75000 0.96711 0.31272 1.00000
Ba2 Ba 0.25000 0.03289 0.68728 1.00000
Ba3 Ba 0.75000 0.46711 0.18728 1.00000
Ba4 Ba 0.25000 0.53289 0.81272 1.00000
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