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V2GaCo2

Alexandria ALEX

Alex-ID: agm002358905 · Space group: Immm (#71)

Basic Information

Formula
V2GaCo2
Alex-ID
agm002358905
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
63.75
ų
Cell a
4.0144
Å
Cell b
4.5222
Å
Cell c
4.5222
Å
α angle
66.32
°
β angle
63.65
°
γ angle
63.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2GaCo2
Co
2.00 · 40.0%
Ga
1.00 · 20.0%
V
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.0880
eV/atom
Corrected total energy
-35.9543
eV
Raw total energy
-35.9543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
4.0005
Total magnetisation
1.2455
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

VGaCo2 V2Ga V3Co

Computed at

2019-02-02 16:39:37

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: agm002358905).

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 agm002358905
data_agm002358905
_cell_length_a     4.01436
_cell_length_b     4.52221
_cell_length_c     4.52219
_cell_angle_alpha  66.32002
_cell_angle_beta   63.65205
_cell_angle_gamma  63.65220
_cell_volume       63.74726
_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
  Co1 Co 0.50000 0.26997 0.73003 1.00000
  Co2 Co 0.50000 0.73003 0.26997 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  V1 V 0.80867 0.69135 0.69135 1.00000
  V2 V 0.19133 0.30865 0.30865 1.00000
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