Be2V5H12
Alexandria ALEXAlex-ID: agm003370163 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_37_spg12
BeVH VH2 BeH2
2022-03-11 22:13:25.003582
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370163).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm003370163
data_agm003370163
_cell_length_a 4.52169
_cell_length_b 5.73574
_cell_length_c 5.23789
_cell_angle_alpha 104.89879
_cell_angle_beta 90.00000
_cell_angle_gamma 113.21413
_cell_volume 119.86230
_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
Be1 Be 0.74384 0.00000 1.00000 1.00000
Be2 Be 0.25616 1.00000 0.00000 1.00000
V1 V 0.30686 0.61372 0.65432 1.00000
V2 V 0.32525 0.65050 0.16363 1.00000
V3 V 0.00000 0.00000 0.50000 1.00000
V4 V 0.67475 0.34950 0.83637 1.00000
V5 V 0.69314 0.38628 0.34568 1.00000
H1 H 0.02960 0.05920 0.19177 1.00000
H2 H 0.05988 0.66274 0.91704 1.00000
H3 H 0.60286 0.66274 0.91704 1.00000
H4 H 0.07319 0.69328 0.42976 1.00000
H5 H 0.62009 0.69328 0.42976 1.00000
H6 H 0.50061 0.00121 0.75917 1.00000
H7 H 0.49939 0.99879 0.24083 1.00000
H8 H 0.92681 0.30672 0.57024 1.00000
H9 H 0.37991 0.30672 0.57024 1.00000
H10 H 0.94012 0.33726 0.08296 1.00000
H11 H 0.39714 0.33726 0.08296 1.00000
H12 H 0.97040 0.94080 0.80823 1.00000
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