Li2AlCrH8
Alexandria ALEXAlex-ID: agm007259299 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1398_spg2
AlH9 Li3AlH6 CrH
2024-02-08 08:03:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007259299).
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 agm007259299
data_agm007259299
_cell_length_a 5.05011
_cell_length_b 4.95146
_cell_length_c 4.54993
_cell_angle_alpha 89.99214
_cell_angle_beta 90.00625
_cell_angle_gamma 120.85018
_cell_volume 97.67519
_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
Li1 Li 0.32231 0.63797 0.50077 1.00000
Li2 Li 0.67769 0.36203 0.49923 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
H1 H 0.90758 0.22282 0.27971 1.00000
H2 H 0.90775 0.22308 0.71993 1.00000
H3 H 0.31002 0.25174 0.28180 1.00000
H4 H 0.09242 0.77718 0.72029 1.00000
H5 H 0.09225 0.77692 0.28007 1.00000
H6 H 0.68998 0.74826 0.71820 1.00000
H7 H 0.31027 0.25162 0.71782 1.00000
H8 H 0.68973 0.74838 0.28218 1.00000
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