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V4Ga3H

Alexandria ALEX

Alex-ID: agm003556971 · Space group: Imm2 (#44)

Basic Information

Formula
V4Ga3H
Alex-ID
agm003556971
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
108.04
ų
Cell a
5.4656
Å
Cell b
5.4656
Å
Cell c
5.4656
Å
α angle
83.52
°
β angle
123.96
°
γ angle
123.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Ga3H
V
4.00 · 50.0%
Ga
3.00 · 37.5%
H
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.0683
eV/atom
Corrected total energy
-49.3486
eV
Raw total energy
-49.3486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0233
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_424_spg44

Decomposition

V2Ga5 V7Ga3H2 V3GaH3

Computed at

2022-03-22 14:16:04.416210

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: agm003556971).

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 agm003556971
data_agm003556971
_cell_length_a     5.46555
_cell_length_b     5.46555
_cell_length_c     5.46555
_cell_angle_alpha  83.51933
_cell_angle_beta   123.95974
_cell_angle_gamma  123.65961
_cell_volume       108.04174
_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 0.12347 0.72877 0.85224 1.00000
  V2 V 0.12347 0.27123 0.39470 1.00000
  V3 V 0.59171 0.23848 0.35323 1.00000
  V4 V 0.11475 0.76152 0.35323 1.00000
  Ga1 Ga 0.61156 0.26619 0.87775 1.00000
  Ga2 Ga 0.86739 0.00000 0.86739 1.00000
  Ga3 Ga 0.61156 0.73381 0.34536 1.00000
  H1 H 0.10710 0.50000 0.60710 1.00000
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