Al(VH2)2
Alexandria ALEXAlex-ID: agm003458971 · 空间群: I4_122 (#98)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_932_spg141
Al3V VH2 AlH3
2022-02-28 19:31:17.052885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458971).
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 agm003458971
data_agm003458971
_cell_length_a 4.87462
_cell_length_b 4.87464
_cell_length_c 5.78143
_cell_angle_alpha 114.95175
_cell_angle_beta 114.95037
_cell_angle_gamma 89.98790
_cell_volume 110.26019
_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
Al1 Al 0.25003 0.74997 0.50000 1.00000
Al2 Al 0.99996 0.00001 1.00000 1.00000
V1 V 0.62502 0.35503 0.75000 1.00000
V2 V 0.60505 0.87504 0.25001 1.00000
V3 V 0.64496 0.37502 0.25002 1.00000
V4 V 0.12499 0.39493 0.74998 1.00000
H1 H 0.94017 0.15865 0.34653 1.00000
H2 H 0.30984 0.56218 0.15341 1.00000
H3 H 0.81209 0.59361 0.65346 1.00000
H4 H 0.84131 0.05986 0.65346 1.00000
H5 H 0.40643 0.18788 0.34655 1.00000
H6 H 0.40878 0.15644 0.84655 1.00000
H7 H 0.43778 0.69017 0.84656 1.00000
H8 H 0.84359 0.59121 0.15348 1.00000
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