Navigation

HEAS Data Platform · Materials Science Database

BeVH3

Alexandria ALEX

Alex-ID: agm096204590 · Space group: R-3m (#166)

Basic Information

Formula
BeVH3
Alex-ID
agm096204590
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
57.57
ų
Cell a
3.9670
Å
Cell b
3.9670
Å
Cell c
4.8038
Å
α angle
65.62
°
β angle
114.38
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeVH3
Be
2.00 · 20.0%
V
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-44.9683
eV
Raw total energy
-44.9683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
2.2240
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_3_spg155

Decomposition

BeVH VH2 BeH2

Computed at

2025-06-11 17:18:42

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096204590).

Reference

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

BibTeX
@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…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm096204590
data_agm096204590
_cell_length_a     3.96699
_cell_length_b     3.96699
_cell_length_c     4.80383
_cell_angle_alpha  65.62343
_cell_angle_beta   114.37657
_cell_angle_gamma  119.96809
_cell_volume       57.57226
_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 0.18088 0.81912 0.53368 1.00000
  Be2 Be 0.82542 0.17458 0.46738 1.00000
  V1 V 0.39782 0.60218 0.18372 1.00000
  V2 V 0.60822 0.39178 0.81732 1.00000
  H1 H 0.39521 0.09854 0.19061 1.00000
  H2 H 0.61068 0.89594 0.81040 1.00000
  H3 H 0.90146 0.60479 0.19061 1.00000
  H4 H 0.10406 0.38932 0.81040 1.00000
  H5 H 0.90204 0.09796 0.19051 1.00000
  H6 H 0.10383 0.89617 0.81050 1.00000
Get direct link