Navigation

HEAS Data Platform · Materials Science Database

V5Ga3

Alexandria ALEX

Alex-ID: agm005285288 · Space group: P6_3/mcm (#193)

Basic Information

Formula
V5Ga3
Alex-ID
agm005285288
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
228.03
ų
Cell a
7.3444
Å
Cell b
7.3444
Å
Cell c
4.8815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Ga3
V
10.00 · 62.5%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-111.2548
eV
Raw total energy
-111.2548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0644
Total magnetisation
2.3094
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

V6Ga5 V2Ga

Computed at

2023-05-07 10:55:54.394485

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: agm005285288).

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 agm005285288
data_agm005285288
_cell_length_a     7.34437
_cell_length_b     7.34437
_cell_length_c     4.88146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       228.02896
_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 0.66667 0.33333 0.00000 1.00000
  V2 V 0.33333 0.66667 0.00000 1.00000
  V3 V 0.33333 0.66667 0.50000 1.00000
  V4 V 0.66667 0.33333 0.50000 1.00000
  V5 V 0.76273 0.76273 0.75000 1.00000
  V6 V 0.23727 0.00000 0.75000 1.00000
  V7 V 0.00000 0.23727 0.75000 1.00000
  V8 V 0.23727 0.23727 0.25000 1.00000
  V9 V 0.76273 0.00000 0.25000 1.00000
  V10 V 0.00000 0.76273 0.25000 1.00000
  Ga1 Ga 0.39685 0.39685 0.75000 1.00000
  Ga2 Ga 0.60315 0.00000 0.75000 1.00000
  Ga3 Ga 0.00000 0.60315 0.75000 1.00000
  Ga4 Ga 0.60315 0.60315 0.25000 1.00000
  Ga5 Ga 0.39685 0.00000 0.25000 1.00000
  Ga6 Ga 0.00000 0.39685 0.25000 1.00000
Get direct link