BaLiTiAs2
Alexandria ALEXAlex-ID: agm005017544 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1563_spg119
BaLiAs TiAs
2022-07-04 13:16:31.951315
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005017544).
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
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# CIF generated by HEAS from Alexandria entry agm005017544
data_agm005017544
_cell_length_a 4.20635
_cell_length_b 4.20635
_cell_length_c 7.34103
_cell_angle_alpha 106.64826
_cell_angle_beta 106.64826
_cell_angle_gamma 90.00000
_cell_volume 118.74871
_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 0.00000 0.00000 0.00000 1.00000
Li1 Li 0.25000 0.75000 0.50000 1.00000
Ti1 Ti 0.75000 0.25000 0.50000 1.00000
As1 As 0.64231 0.64231 0.28463 1.00000
As2 As 0.35769 0.35769 0.71537 1.00000
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