Navigation

HEAS Data Platform · Materials Science Database

V5H2

Alexandria ALEX

Alex-ID: agm003288366 · Space group: C2/c (#15)

Basic Information

Formula
V5H2
Alex-ID
agm003288366
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
145.14
ų
Cell a
4.3456
Å
Cell b
5.3272
Å
Cell c
6.6878
Å
α angle
82.82
°
β angle
108.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5H2
V
10.00 · 71.4%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.1432
eV/atom
Corrected total energy
-106.1502
eV
Raw total energy
-106.1502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_172_spg15

Decomposition

V2H V

Computed at

2022-01-15 20:10:11.033013

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: agm003288366).

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 agm003288366
data_agm003288366
_cell_length_a     4.34558
_cell_length_b     5.32722
_cell_length_c     6.68779
_cell_angle_alpha  82.82455
_cell_angle_beta   108.95884
_cell_angle_gamma  90.00000
_cell_volume       145.14023
_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
  V1 V 0.11135 0.55132 0.20559 1.00000
  V2 V 0.90576 0.94868 0.79441 1.00000
  V3 V 0.29942 0.65275 0.58439 1.00000
  V4 V 0.71503 0.84725 0.41561 1.00000
  V5 V 0.70058 0.34725 0.41561 1.00000
  V6 V 0.28497 0.15275 0.58439 1.00000
  V7 V 0.09424 0.05132 0.20559 1.00000
  V8 V 0.88865 0.44868 0.79441 1.00000
  V9 V 0.50128 0.25000 1.00000 1.00000
  V10 V 0.49872 0.75000 0.00000 1.00000
  H1 H 0.29948 0.52423 0.84005 1.00000
  H2 H 0.45943 0.97577 0.15995 1.00000
  H3 H 0.70052 0.47577 0.15995 1.00000
  H4 H 0.54057 0.02423 0.84005 1.00000
Get direct link