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Be2V5H12

Alexandria ALEX

Alex-ID: agm003370163 · Space group: C2/m (#12)

Basic Information

Formula
Be2V5H12
Alex-ID
agm003370163
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.86
ų
Cell a
4.5217
Å
Cell b
5.7357
Å
Cell c
5.2379
Å
α angle
104.90
°
β angle
90.00
°
γ angle
113.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2V5H12
Be
2.00 · 10.5%
V
5.00 · 26.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-93.9006
eV
Raw total energy
-93.9006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6812
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

BeVH VH2 BeH2

Computed at

2022-03-11 22:13:25.003582

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: agm003370163).

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 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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