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V6GaFe

Alexandria ALEX

Alex-ID: agm005750195 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
V6GaFe
Alex-ID
agm005750195
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
104.27
ų
Cell a
4.1922
Å
Cell b
5.1449
Å
Cell c
5.1449
Å
α angle
110.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6GaFe
V
6.00 · 75.0%
Ga
1.00 · 12.5%
Fe
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.1136
eV/atom
Corrected total energy
-67.1127
eV
Raw total energy
-67.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9747
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

V6GaFe

Computed at

2023-07-25 06:44:23.886162

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: agm005750195).

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 agm005750195
data_agm005750195
_cell_length_a     4.19219
_cell_length_b     5.14494
_cell_length_c     5.14494
_cell_angle_alpha  110.01654
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.26606
_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 0.00000 0.10972 0.36816 1.00000
  V2 V 0.00000 0.63184 0.89028 1.00000
  V3 V 0.00000 0.61875 0.38125 1.00000
  V4 V 0.50000 0.37258 0.11847 1.00000
  V5 V 0.50000 0.88153 0.62742 1.00000
  V6 V 0.50000 0.87504 0.12496 1.00000
  Ga1 Ga 0.50000 0.38237 0.61763 1.00000
  Fe1 Fe 0.00000 0.12785 0.87215 1.00000
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