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V7Ga3Fe

Alexandria ALEX

Alex-ID: agm005999629 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
V7Ga3Fe
Alex-ID
agm005999629
Elements
3
Sites
22
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
312.50
ų
Cell a
2.6076
Å
Cell b
9.8605
Å
Cell c
12.1579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V7Ga3Fe
V
14.00 · 63.6%
Ga
6.00 · 27.3%
Fe
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.0246
eV/atom
Corrected total energy
-163.3033
eV
Raw total energy
-163.3033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
21.7039
Total magnetisation
0.6843
μB

Additional Information

Prototype ID

AB3C7_401_spg11

Decomposition

V12Ga3Fe V2Ga VGaFe2

Computed at

2023-08-13 03:28:19.517488

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: agm005999629).

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 agm005999629
data_agm005999629
_cell_length_a     2.60763
_cell_length_b     9.86048
_cell_length_c     12.15791
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00017
_cell_angle_gamma  88.44448
_cell_volume       312.49504
_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 0.52598 0.81859 0.75000 1.00000
  V2 V 0.47402 0.18141 0.25000 1.00000
  V3 V 0.83498 0.05682 0.41838 1.00000
  V4 V 0.16502 0.94318 0.58162 1.00000
  V5 V 0.16502 0.94318 0.91838 1.00000
  V6 V 0.83498 0.05682 0.08162 1.00000
  V7 V 0.54430 0.81731 0.41178 1.00000
  V8 V 0.45570 0.18269 0.58822 1.00000
  V9 V 0.39790 0.55456 0.41022 1.00000
  V10 V 0.60210 0.44544 0.58978 1.00000
  V11 V 0.60210 0.44544 0.91022 1.00000
  V12 V 0.39790 0.55456 0.08978 1.00000
  V13 V 0.54431 0.81731 0.08822 1.00000
  V14 V 0.45569 0.18269 0.91178 1.00000
  Ga1 Ga 0.98292 0.31710 0.41734 1.00000
  Ga2 Ga 0.01708 0.68290 0.58266 1.00000
  Ga3 Ga 0.04421 0.31712 0.75000 1.00000
  Ga4 Ga 0.95579 0.68288 0.25000 1.00000
  Ga5 Ga 0.98292 0.31710 0.08266 1.00000
  Ga6 Ga 0.01708 0.68290 0.91734 1.00000
  Fe1 Fe 0.20306 0.94391 0.25000 1.00000
  Fe2 Fe 0.79694 0.05609 0.75000 1.00000
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