Al2V5H12
Alexandria ALEXAlex-ID: agm006364797 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_941_spg2
Al3V VH2 AlH3
2024-02-23 06:07:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006364797).
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}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm006364797
data_agm006364797
_cell_length_a 5.00206
_cell_length_b 5.00174
_cell_length_c 6.01831
_cell_angle_alpha 90.56542
_cell_angle_beta 103.90017
_cell_angle_gamma 115.87999
_cell_volume 130.36453
_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 0.95286 0.69854 0.86817 1.00000
Al2 Al 0.04714 0.30146 0.13183 1.00000
V1 V 0.61619 0.30215 0.41802 1.00000
V2 V 0.46193 0.23259 0.90162 1.00000
V3 V 0.00000 0.00000 0.50000 1.00000
V4 V 0.53807 0.76741 0.09838 1.00000
V5 V 0.38381 0.69785 0.58198 1.00000
H1 H 0.05924 0.08499 0.81148 1.00000
H2 H 0.37677 0.02322 0.13198 1.00000
H3 H 0.69333 0.48727 0.15181 1.00000
H4 H 0.72179 0.06813 0.60804 1.00000
H5 H 0.38863 0.32513 0.60581 1.00000
H6 H 0.00753 0.35223 0.42876 1.00000
H7 H 0.99247 0.64777 0.57124 1.00000
H8 H 0.27821 0.93187 0.39196 1.00000
H9 H 0.61137 0.67487 0.39419 1.00000
H10 H 0.62323 0.97678 0.86802 1.00000
H11 H 0.30667 0.51273 0.84819 1.00000
H12 H 0.94076 0.91501 0.18852 1.00000
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