BaLiAlAs2
Alexandria ALEXAlex-ID: agm022001663 · 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
ABCD2_6_spg12
BaLiAlAs2
2025-02-02 08:45:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022001663).
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 agm022001663
data_agm022001663
_cell_length_a 6.90036
_cell_length_b 6.90036
_cell_length_c 9.35527
_cell_angle_alpha 81.54635
_cell_angle_beta 98.45365
_cell_angle_gamma 143.82079
_cell_volume 259.79155
_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
Ba1 Ba 0.65644 0.34356 0.17637 1.00000
Ba2 Ba 0.34356 0.65644 0.82363 1.00000
Li1 Li 0.32227 0.67773 0.43919 1.00000
Li2 Li 0.67773 0.32227 0.56081 1.00000
Al1 Al 0.94069 0.05931 0.33191 1.00000
Al2 Al 0.05931 0.94069 0.66809 1.00000
As1 As 0.61978 0.38022 0.81516 1.00000
As2 As 0.38022 0.61978 0.18484 1.00000
As3 As 0.87417 0.12583 0.57327 1.00000
As4 As 0.12583 0.87417 0.42673 1.00000
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