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V5Ga2Si

Alexandria ALEX

Alex-ID: agm078553978 · Space group: I4/mcm (#140)

Basic Information

Formula
V5Ga2Si
Alex-ID
agm078553978
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
218.43
ų
Cell a
7.2172
Å
Cell b
7.2172
Å
Cell c
7.2172
Å
α angle
96.05
°
β angle
96.05
°
γ angle
142.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Ga2Si
V
10.00 · 62.5%
Ga
4.00 · 25.0%
Si
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-119.5240
eV
Raw total energy
-119.5240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
13.1304
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_91_spg140

Decomposition

V6Ga5 V3Si V2Ga5

Computed at

2025-01-10 04:55:47

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: agm078553978).

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 agm078553978
data_agm078553978
_cell_length_a     7.21718
_cell_length_b     7.21718
_cell_length_c     7.21718
_cell_angle_alpha  96.05484
_cell_angle_beta   96.05484
_cell_angle_gamma  142.09582
_cell_volume       218.42771
_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 0.92795 0.21951 0.14746 1.00000
  V2 V 0.07205 0.78049 0.85254 1.00000
  V3 V 0.78049 0.92795 0.70845 1.00000
  V4 V 0.21951 0.07205 0.29155 1.00000
  V5 V 0.42795 0.28049 0.70845 1.00000
  V6 V 0.57205 0.71951 0.29155 1.00000
  V7 V 0.28049 0.57205 0.85254 1.00000
  V8 V 0.71951 0.42795 0.14746 1.00000
  V9 V 0.25000 0.75000 0.50000 1.00000
  V10 V 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.16764 0.33236 0.50000 1.00000
  Ga2 Ga 0.83236 0.66764 0.50000 1.00000
  Ga3 Ga 0.66764 0.16764 0.83527 1.00000
  Ga4 Ga 0.33236 0.83236 0.16473 1.00000
  Si1 Si 0.25000 0.25000 0.00000 1.00000
  Si2 Si 0.75000 0.75000 0.00000 1.00000
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