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V4Cr3Ga2

Alexandria ALEX

Alex-ID: agm005683085 · Space group: P2_1/c (#14)

Basic Information

Formula
V4Cr3Ga2
Alex-ID
agm005683085
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
239.18
ų
Cell a
4.8897
Å
Cell b
6.7382
Å
Cell c
7.3618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Cr3Ga2
V
8.00 · 44.4%
Cr
6.00 · 33.3%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
0.0512
eV/atom
Corrected total energy
-141.8847
eV
Raw total energy
-141.8847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
16.4457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1062_spg2

Decomposition

VCr2 V6Ga5 V2Ga

Computed at

2023-06-29 08:51:28.464144

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: agm005683085).

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 agm005683085
data_agm005683085
_cell_length_a     4.88969
_cell_length_b     6.73825
_cell_length_c     7.36182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.57288
_cell_volume       239.17918
_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 0.68079 0.10275 0.67418 1.00000
  V2 V 0.81921 0.89725 0.17418 1.00000
  V3 V 0.31921 0.89725 0.32582 1.00000
  V4 V 0.18079 0.10275 0.82582 1.00000
  V5 V 0.95331 0.56199 0.16370 1.00000
  V6 V 0.54669 0.43801 0.66370 1.00000
  V7 V 0.04669 0.43801 0.83630 1.00000
  V8 V 0.45331 0.56199 0.33630 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.68045 0.18021 0.98119 1.00000
  Cr4 Cr 0.81955 0.81979 0.48119 1.00000
  Cr5 Cr 0.31955 0.81979 0.01881 1.00000
  Cr6 Cr 0.18045 0.18021 0.51881 1.00000
  Ga1 Ga 0.68018 0.22589 0.34031 1.00000
  Ga2 Ga 0.81982 0.77411 0.84031 1.00000
  Ga3 Ga 0.31982 0.77411 0.65969 1.00000
  Ga4 Ga 0.18018 0.22589 0.15969 1.00000
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