Navigation

HEAS Data Platform · Materials Science Database

VGa3

Alexandria ALEX

Alex-ID: agm010207258 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
VGa3
Alex-ID
agm010207258
Elements
2
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
358.61
ų
Cell a
4.9915
Å
Cell b
5.2528
Å
Cell c
13.6775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGa3
V
6.00 · 25.0%
Ga
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.1303
eV/atom
Corrected total energy
-112.3677
eV
Raw total energy
-112.3677
eV

Electronic Structure

Indirect band gap
0.0654
eV
Direct band gap
0.1193
eV
DOS at Fermi level
5.3482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1020_spg59

Decomposition

V8Ga41 V2Ga5

Computed at

2024-03-19 06:35:55

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: agm010207258).

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 agm010207258
data_agm010207258
_cell_length_a     4.99148
_cell_length_b     5.25277
_cell_length_c     13.67751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.61204
_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 0.09331 0.00000 0.50000 1.00000
  V2 V 0.63621 0.00000 0.17032 1.00000
  V3 V 0.63621 0.00000 0.82968 1.00000
  V4 V 0.90669 0.50000 0.00000 1.00000
  V5 V 0.36379 0.50000 0.67032 1.00000
  V6 V 0.36379 0.50000 0.32968 1.00000
  Ga1 Ga 0.13829 0.75269 0.16673 1.00000
  Ga2 Ga 0.13829 0.75269 0.83327 1.00000
  Ga3 Ga 0.57986 0.75078 0.50000 1.00000
  Ga4 Ga 0.42014 0.74922 0.00000 1.00000
  Ga5 Ga 0.86171 0.74731 0.66673 1.00000
  Ga6 Ga 0.86171 0.74731 0.33327 1.00000
  Ga7 Ga 0.90140 0.00000 0.00000 1.00000
  Ga8 Ga 0.36435 0.00000 0.66588 1.00000
  Ga9 Ga 0.36435 0.00000 0.33412 1.00000
  Ga10 Ga 0.13829 0.24731 0.16673 1.00000
  Ga11 Ga 0.13829 0.24731 0.83327 1.00000
  Ga12 Ga 0.57986 0.24922 0.50000 1.00000
  Ga13 Ga 0.42014 0.25078 0.00000 1.00000
  Ga14 Ga 0.86171 0.25269 0.66673 1.00000
  Ga15 Ga 0.86171 0.25269 0.33327 1.00000
  Ga16 Ga 0.09860 0.50000 0.50000 1.00000
  Ga17 Ga 0.63565 0.50000 0.16588 1.00000
  Ga18 Ga 0.63565 0.50000 0.83412 1.00000
Get direct link