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V6Cr2Ga

Alexandria ALEX

Alex-ID: agm003483972 · Space group: Immm (#71)

Basic Information

Formula
V6Cr2Ga
Alex-ID
agm003483972
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
247.84
ų
Cell a
6.8618
Å
Cell b
6.8618
Å
Cell c
6.8618
Å
α angle
113.28
°
β angle
108.31
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Cr2Ga
V
12.00 · 66.7%
Cr
4.00 · 22.2%
Ga
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3381
eV/atom
Formation energy
0.2110
eV/atom
Corrected total energy
-150.1778
eV
Raw total energy
-150.1778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
21.4105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

V5Cr4 VCr V12CrGa3

Computed at

2022-03-12 05:14:53.954053

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: agm003483972).

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 agm003483972
data_agm003483972
_cell_length_a     6.86181
_cell_length_b     6.86181
_cell_length_c     6.86181
_cell_angle_alpha  113.28401
_cell_angle_beta   108.30992
_cell_angle_gamma  106.89113
_cell_volume       247.84340
_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 0.52294 0.73137 0.79157 1.00000
  V2 V 0.47706 0.26863 0.20843 1.00000
  V3 V 0.06020 0.26863 0.79157 1.00000
  V4 V 0.93980 0.73137 0.20843 1.00000
  V5 V 0.77973 0.73382 0.51354 1.00000
  V6 V 0.22027 0.26618 0.48646 1.00000
  V7 V 0.22027 0.73382 0.95409 1.00000
  V8 V 0.77973 0.26618 0.04591 1.00000
  V9 V 0.74765 0.45863 0.71097 1.00000
  V10 V 0.25235 0.54137 0.28903 1.00000
  V11 V 0.25235 0.96332 0.71097 1.00000
  V12 V 0.74765 0.03668 0.28903 1.00000
  Cr1 Cr 0.50000 0.32757 0.82757 1.00000
  Cr2 Cr 0.50000 0.67243 0.17243 1.00000
  Cr3 Cr 0.64058 0.00000 0.64058 1.00000
  Cr4 Cr 0.35942 1.00000 0.35942 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
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