KAl2VH6
Alexandria ALEXAlex-ID: agm008032166 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_875_spg15
AlH3 VH2 KAlH4 Al3V
2024-02-10 15:40:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008032166).
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 agm008032166
data_agm008032166
_cell_length_a 7.65676
_cell_length_b 7.65676
_cell_length_c 4.44609
_cell_angle_alpha 90.00353
_cell_angle_beta 90.00353
_cell_angle_gamma 109.84305
_cell_volume 245.17997
_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
K1 K 0.35560 0.64440 0.75000 1.00000
K2 K 0.64440 0.35560 0.25000 1.00000
Al1 Al 0.75259 0.90762 0.24999 1.00000
Al2 Al 0.09238 0.24741 0.25001 1.00000
Al3 Al 0.24741 0.09238 0.75001 1.00000
Al4 Al 0.90762 0.75259 0.74999 1.00000
V1 V 0.90518 0.09482 0.75000 1.00000
V2 V 0.09482 0.90518 0.25000 1.00000
H1 H 0.04325 0.69987 0.03054 1.00000
H2 H 0.30013 0.95675 0.46946 1.00000
H3 H 0.95675 0.30013 0.96946 1.00000
H4 H 0.69987 0.04325 0.53054 1.00000
H5 H 0.56204 0.72525 0.25000 1.00000
H6 H 0.27475 0.43796 0.25000 1.00000
H7 H 0.43796 0.27475 0.75000 1.00000
H8 H 0.72525 0.56204 0.75000 1.00000
H9 H 0.95683 0.30017 0.53066 1.00000
H10 H 0.69983 0.04317 0.96934 1.00000
H11 H 0.04317 0.69983 0.46934 1.00000
H12 H 0.30017 0.95683 0.03066 1.00000
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