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V3GaFe3

Alexandria ALEX

Alex-ID: agm005992057 · Space group: Cmmm (#65)

Basic Information

Formula
V3GaFe3
Alex-ID
agm005992057
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.37
ų
Cell a
5.6637
Å
Cell b
5.6637
Å
Cell c
5.5325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3GaFe3
V
6.00 · 42.9%
Ga
2.00 · 14.3%
Fe
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
-0.0395
eV/atom
Corrected total energy
-112.0990
eV
Raw total energy
-112.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
8.5382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

V2Fe VGaFe2

Computed at

2023-08-06 20:48:57.894033

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: agm005992057).

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 agm005992057
data_agm005992057
_cell_length_a     5.66368
_cell_length_b     5.66369
_cell_length_c     5.53247
_cell_angle_alpha  89.99972
_cell_angle_beta   89.99972
_cell_angle_gamma  91.92654
_cell_volume       177.36650
_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 0.27281 0.27282 0.49999 1.00000
  V2 V 0.25403 0.74596 0.50000 1.00000
  V3 V 0.74597 0.25404 0.50000 1.00000
  V4 V 0.25217 0.74782 0.00000 1.00000
  V5 V 0.74783 0.25218 1.00000 1.00000
  V6 V 0.72719 0.72718 0.50001 1.00000
  Ga1 Ga 0.27094 0.27093 0.00000 1.00000
  Ga2 Ga 0.72906 0.72907 1.00000 1.00000
  Fe1 Fe 0.00001 0.00001 0.74073 1.00000
  Fe2 Fe 0.50000 0.99999 0.25599 1.00000
  Fe3 Fe 0.99999 0.50000 0.25598 1.00000
  Fe4 Fe 0.50000 0.00001 0.74401 1.00000
  Fe5 Fe 0.00001 0.50000 0.74402 1.00000
  Fe6 Fe 0.99999 0.99999 0.25927 1.00000
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