Navigation

HEAS Data Platform · Materials Science Database

V(Cr3Ga)2

Alexandria ALEX

Alex-ID: agm005754677 · Space group: C2/m (#12)

Basic Information

Formula
V(Cr3Ga)2
Alex-ID
agm005754677
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.00
ų
Cell a
2.9460
Å
Cell b
10.5161
Å
Cell c
9.5219
Å
α angle
27.40
°
β angle
62.32
°
γ angle
55.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(Cr3Ga)2
V
1.00 · 11.1%
Cr
6.00 · 66.7%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-72.8787
eV
Raw total energy
-72.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.5536
Total magnetisation
0.6095
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

V2Ga5 Cr3Ga VCr5

Computed at

2023-07-12 23:21:30.161470

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: agm005754677).

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 agm005754677
data_agm005754677
_cell_length_a     2.94597
_cell_length_b     10.51611
_cell_length_c     9.52193
_cell_angle_alpha  27.40095
_cell_angle_beta   62.31822
_cell_angle_gamma  55.90424
_cell_volume       111.99701
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.26537 0.61234 0.17306 1.00000
  Cr2 Cr 0.73462 0.38766 0.82693 1.00000
  Cr3 Cr 0.87127 0.80572 0.51229 1.00000
  Cr4 Cr 0.39741 0.05117 0.83345 1.00000
  Cr5 Cr 0.60258 0.94884 0.16654 1.00000
  Cr6 Cr 0.12873 0.19428 0.48771 1.00000
  Ga1 Ga 0.96612 0.25757 0.17933 1.00000
  Ga2 Ga 0.03390 0.74242 0.82067 1.00000
Get direct link