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V3Ga4

Alexandria ALEX

Alex-ID: agm007940971 · Space group: R-3 (#148)

Basic Information

Formula
V3Ga4
Alex-ID
agm007940971
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
203.88
ų
Cell a
6.9443
Å
Cell b
6.9443
Å
Cell c
6.9443
Å
α angle
113.97
°
β angle
113.97
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Ga4
V
6.00 · 42.9%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.0433
eV/atom
Corrected total energy
-79.5530
eV
Raw total energy
-79.5530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_202_spg1

Decomposition

V6Ga5 V2Ga5

Computed at

2024-03-19 06:00:25

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: agm007940971).

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 agm007940971
data_agm007940971
_cell_length_a     6.94435
_cell_length_b     6.94435
_cell_length_c     6.94435
_cell_angle_alpha  113.97231
_cell_angle_beta   113.97231
_cell_angle_gamma  113.97231
_cell_volume       203.87621
_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 0.10123 0.49410 0.20294 1.00000
  V2 V 0.20294 0.10123 0.49410 1.00000
  V3 V 0.49410 0.20294 0.10123 1.00000
  V4 V 0.89877 0.50590 0.79706 1.00000
  V5 V 0.79706 0.89877 0.50590 1.00000
  V6 V 0.50590 0.79706 0.89877 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.94432 0.27302 0.42516 1.00000
  Ga4 Ga 0.42516 0.94432 0.27302 1.00000
  Ga5 Ga 0.27302 0.42516 0.94432 1.00000
  Ga6 Ga 0.05568 0.72698 0.57484 1.00000
  Ga7 Ga 0.57484 0.05568 0.72698 1.00000
  Ga8 Ga 0.72698 0.57484 0.05568 1.00000
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