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VH4

Alexandria ALEX

Alex-ID: agm075486368 · Space group: Cm (#8)

Basic Information

Formula
VH4
Alex-ID
agm075486368
Elements
2
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
25.21
ų
Cell a
3.0668
Å
Cell b
2.9982
Å
Cell c
2.9996
Å
α angle
73.59
°
β angle
75.96
°
γ angle
75.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH4
V
1.00 · 20.0%
H
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3095
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-21.4441
eV
Raw total energy
-21.4441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
2.9634
Total magnetisation
1.0039
μB

Additional Information

Prototype ID

AB4_22_spg71

Decomposition

VH2 H2

Computed at

2025-06-11 18:27:05

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: agm075486368).

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 agm075486368
data_agm075486368
_cell_length_a     3.06677
_cell_length_b     2.99823
_cell_length_c     2.99956
_cell_angle_alpha  73.59353
_cell_angle_beta   75.95806
_cell_angle_gamma  75.95312
_cell_volume       25.21344
_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 0.38875 0.43157 0.43157 1.00000
  H1 H 0.26491 0.09735 0.09734 1.00000
  H2 H 0.79391 0.35002 0.81030 1.00000
  H3 H 0.79369 0.81074 0.35022 1.00000
  H4 H 0.25874 0.81033 0.81057 1.00000
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