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VGa2

Alexandria ALEX

Alex-ID: agm002192046 · Space group: Imma (#74)

Basic Information

Formula
VGa2
Alex-ID
agm002192046
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
90.50
ų
Cell a
3.8364
Å
Cell b
5.3159
Å
Cell c
5.3159
Å
α angle
67.58
°
β angle
69.08
°
γ angle
69.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGa2
Ga
4.00 · 66.7%
V
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2714
eV/atom
Formation energy
0.0447
eV/atom
Corrected total energy
-30.0860
eV
Raw total energy
-30.0860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
5.1021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_108_spg71

Decomposition

V6Ga5 V2Ga5

Computed at

2018-05-26 10:43:53

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: agm002192046).

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 agm002192046
data_agm002192046
_cell_length_a     3.83638
_cell_length_b     5.31586
_cell_length_c     5.31586
_cell_angle_alpha  67.57873
_cell_angle_beta   69.08209
_cell_angle_gamma  69.08209
_cell_volume       90.49607
_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
  Ga1 Ga 0.15301 0.37879 0.31668 1.00000
  Ga2 Ga 0.84699 0.62121 0.68332 1.00000
  Ga3 Ga 0.15301 0.81668 0.87879 1.00000
  Ga4 Ga 0.84699 0.18332 0.12121 1.00000
  V1 V 0.55499 0.19628 0.69628 1.00000
  V2 V 0.44501 0.80372 0.30372 1.00000
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