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VH4

Alexandria ALEX

Alex-ID: agm075409496 · Space group: P3m1 (#156)

Basic Information

Formula
VH4
Alex-ID
agm075409496
Elements
2
Sites
5
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
29.01
ų
Cell a
4.1162
Å
Cell b
2.8530
Å
Cell c
2.8527
Å
α angle
119.99
°
β angle
90.02
°
γ angle
89.97
°

Composition

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

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-0.0170
eV/atom
Corrected total energy
-22.1625
eV
Raw total energy
-22.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
1.8967
Total magnetisation
0.1842
μB

Additional Information

Prototype ID

AB4_73_spg166

Decomposition

VH2 H2

Computed at

2025-06-14 10:38:53

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: agm075409496).

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 agm075409496
data_agm075409496
_cell_length_a     4.11617
_cell_length_b     2.85296
_cell_length_c     2.85268
_cell_angle_alpha  119.99043
_cell_angle_beta   90.02320
_cell_angle_gamma  89.97453
_cell_volume       29.01449
_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 0.16798 0.20503 0.66268 1.00000
  H1 H 0.93353 0.53859 0.32908 1.00000
  H2 H 0.31629 0.87161 0.99612 1.00000
  H3 H 0.39022 0.53834 0.32933 1.00000
  H4 H 0.57216 0.20486 0.66290 1.00000
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