BaLiAlPt2
Alexandria ALEXAlex-ID: agm005018076 · 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
Li2AlPt BaLi(AlPt)2 LiAlPt2 Ba2Pt
2022-07-04 11:28:46.773761
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005018076).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005018076
data_agm005018076
_cell_length_a 4.31608
_cell_length_b 4.31608
_cell_length_c 6.42397
_cell_angle_alpha 109.62946
_cell_angle_beta 109.62946
_cell_angle_gamma 90.00000
_cell_volume 105.30179
_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 0.75000 0.25000 0.50000 1.00000
Al1 Al 0.25000 0.75000 0.50000 1.00000
Pt1 Pt 0.62619 0.62619 0.25239 1.00000
Pt2 Pt 0.37381 0.37381 0.74761 1.00000
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