La2AsPt3
Alexandria ALEXAlex-ID: agm003427844 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_132_spg69
La15Pt32 LaAs LaAsPt
2022-02-12 15:13:09.899190
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003427844).
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 agm003427844
data_agm003427844
_cell_length_a 5.98947
_cell_length_b 5.98947
_cell_length_c 8.91419
_cell_angle_alpha 111.69574
_cell_angle_beta 111.69574
_cell_angle_gamma 84.23831
_cell_volume 275.83919
_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
La1 La 0.75000 0.25000 0.50000 1.00000
La2 La 0.75974 0.24026 0.00000 1.00000
La3 La 0.25000 0.75000 0.50000 1.00000
La4 La 0.24026 0.75974 0.00000 1.00000
As1 As 0.66552 0.66552 0.33103 1.00000
As2 As 0.33448 0.33448 0.66897 1.00000
Pt1 Pt 0.82929 0.82929 0.17028 1.00000
Pt2 Pt 0.65901 0.65901 0.82972 1.00000
Pt3 Pt 0.17071 0.17071 0.82972 1.00000
Pt4 Pt 0.34099 0.34099 0.17028 1.00000
Pt5 Pt 0.17168 0.17168 0.34336 1.00000
Pt6 Pt 0.82832 0.82832 0.65664 1.00000
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