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VH4

Alexandria ALEX

Alex-ID: agm074241335 · Space group: Fmm2 (#42)

Basic Information

Formula
VH4
Alex-ID
agm074241335
Elements
2
Sites
15
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
79.45
ų
Cell a
3.0776
Å
Cell b
4.8344
Å
Cell c
5.8388
Å
α angle
85.22
°
β angle
105.27
°
γ angle
108.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH4
V
3.00 · 20.0%
H
12.00 · 80.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.0539
eV/atom
Corrected total energy
-67.0411
eV
Raw total energy
-67.0411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.9058
Total magnetisation
0.2565
μB

Additional Information

Prototype ID

AB4_2193_spg2

Decomposition

VH2 H2

Computed at

2025-05-26 23:31:36

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: agm074241335).

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 agm074241335
data_agm074241335
_cell_length_a     3.07762
_cell_length_b     4.83440
_cell_length_c     5.83882
_cell_angle_alpha  85.21737
_cell_angle_beta   105.26557
_cell_angle_gamma  108.55304
_cell_volume       79.45187
_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 0.77245 0.80924 0.38541 1.00000
  V2 V 0.90711 0.37301 0.08841 1.00000
  V3 V 0.47672 0.80930 0.79165 1.00000
  H1 H 0.15810 0.72377 0.24254 1.00000
  H2 H 0.30772 0.17536 0.08792 1.00000
  H3 H 0.41900 0.98712 0.50091 1.00000
  H4 H 0.34623 0.44442 0.89564 1.00000
  H5 H 0.53734 0.44442 0.28109 1.00000
  H6 H 0.00764 0.98703 0.67609 1.00000
  H7 H 0.96193 0.20271 0.36633 1.00000
  H8 H 0.70751 0.97697 0.08859 1.00000
  H9 H 0.00689 0.57349 0.58828 1.00000
  H10 H 0.50648 0.57266 0.58862 1.00000
  H11 H 0.00505 0.72348 0.93428 1.00000
  H12 H 0.68379 0.20266 0.81049 1.00000
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