Navigation

HEAS Data Platform · Materials Science Database

VGaCo

Alexandria ALEX

Alex-ID: agm016687985 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
VGaCo
Alex-ID
agm016687985
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
74.47
ų
Cell a
6.4137
Å
Cell b
6.4137
Å
Cell c
3.9683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGaCo
V
2.00 · 33.3%
Ga
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.2600
eV/atom
Corrected total energy
-40.1031
eV
Raw total energy
-40.1031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_600_spg11

Decomposition

V6Ga5 VGaCo2 V2Ga5

Computed at

2025-04-14 00:32:21

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: agm016687985).

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 agm016687985
data_agm016687985
_cell_length_a     6.41368
_cell_length_b     6.41368
_cell_length_c     3.96828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.85865
_cell_volume       74.46637
_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 0.25661 0.74339 0.25000 1.00000
  V2 V 0.74339 0.25661 0.75000 1.00000
  Ga1 Ga 0.41649 0.58351 0.75000 1.00000
  Ga2 Ga 0.58351 0.41649 0.25000 1.00000
  Co1 Co 0.91773 0.08227 0.25000 1.00000
  Co2 Co 0.08227 0.91773 0.75000 1.00000
Get direct link