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VGaFe

Alexandria ALEX

Alex-ID: agm005653184 · Space group: Immm (#71)

Basic Information

Formula
VGaFe
Alex-ID
agm005653184
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
78.34
ų
Cell a
3.8352
Å
Cell b
5.1214
Å
Cell c
5.1214
Å
α angle
102.96
°
β angle
68.01
°
γ angle
68.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGaFe
V
2.00 · 33.3%
Ga
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1925
eV/atom
Formation energy
-0.0764
eV/atom
Corrected total energy
-41.6793
eV
Raw total energy
-41.6793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.2229
Total magnetisation
0.2222
μB

Additional Information

Prototype ID

ABC_225_spg8

Decomposition

V6Ga5 VGaFe2 V2Ga5

Computed at

2023-06-18 13:39:11.803246

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: agm005653184).

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 agm005653184
data_agm005653184
_cell_length_a     3.83524
_cell_length_b     5.12142
_cell_length_c     5.12142
_cell_angle_alpha  102.95846
_cell_angle_beta   68.01083
_cell_angle_gamma  68.01084
_cell_volume       78.33702
_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 0.79594 0.20406 1.00000
  V2 V 0.50000 0.20406 0.79594 1.00000
  Ga1 Ga 0.75994 0.24006 0.24006 1.00000
  Ga2 Ga 0.24006 0.75994 0.75994 1.00000
  Fe1 Fe 0.00000 0.36526 0.63474 1.00000
  Fe2 Fe 1.00000 0.63474 0.36526 1.00000
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