La2Al2As2H
Alexandria ALEXAlex-ID: agm007017180 · 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
AB2C2D2_49_spg12
LaAlH6 AlAs LaAs Al
2024-03-06 00:45:19.106336
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007017180).
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 agm007017180
data_agm007017180
_cell_length_a 5.96753
_cell_length_b 5.96753
_cell_length_c 7.79928
_cell_angle_alpha 63.49621
_cell_angle_beta 63.49621
_cell_angle_gamma 36.62154
_cell_volume 146.23633
_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 0.45503 0.45503 0.78083 1.00000
La2 La 0.54497 0.54497 0.21917 1.00000
Al1 Al 0.78198 0.78198 0.59965 1.00000
Al2 Al 0.21802 0.21802 0.40035 1.00000
As1 As 0.84105 0.84105 0.14207 1.00000
As2 As 0.15895 0.15895 0.85793 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
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