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HEAS Data Platform · Materials Science Database

VFe7

Alexandria ALEX

Alex-ID: agm015487646 · Space group: P4/mmm (#123)

Basic Information

Formula
VFe7
Alex-ID
agm015487646
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
92.93
ų
Cell a
5.6617
Å
Cell b
5.6617
Å
Cell c
2.8991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe7
V
1.00 · 12.5%
Fe
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.0665
eV/atom
Corrected total energy
-68.8890
eV
Raw total energy
-68.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5094
Total magnetisation
14.2334
μB

Additional Information

Prototype ID

AB7_50_spg71

Decomposition

VFe7

Computed at

2025-01-25 08:29:37

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: agm015487646).

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 agm015487646
data_agm015487646
_cell_length_a     5.66170
_cell_length_b     5.66170
_cell_length_c     2.89913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.93110
_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
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.74998 0.74998 0.00000 1.00000
  Fe5 Fe 0.25002 0.25002 0.00000 1.00000
  Fe6 Fe 0.74998 0.25002 0.00000 1.00000
  Fe7 Fe 0.25002 0.74998 0.00000 1.00000
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