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VFe

Alexandria ALEX

Alex-ID: agm002015599 · Space group: F222 (#22)

Basic Information

Formula
VFe
Alex-ID
agm002015599
Elements
2
Sites
2
Space group
F222 (#22)
Crystal system
orthorhombic
Volume
24.33
ų
Cell a
2.4634
Å
Cell b
2.7472
Å
Cell c
4.2053
Å
α angle
82.50
°
β angle
106.96
°
γ angle
116.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe
Fe
1.00 · 50.0%
V
1.00 · 50.0%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-17.4851
eV
Raw total energy
-17.4851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
2.0830
Total magnetisation
0.9818
μB

Additional Information

Prototype ID

AB_652_spg22

Decomposition

V5Fe3 VFe3

Computed at

2021-09-17 23:27:16

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: agm002015599).

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 agm002015599
data_agm002015599
_cell_length_a     2.46338
_cell_length_b     2.74715
_cell_length_c     4.20531
_cell_angle_alpha  82.49976
_cell_angle_beta   106.96054
_cell_angle_gamma  116.65722
_cell_volume       24.32733
_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
  Fe1 Fe 0.67759 0.96752 0.75851 1.00000
  V1 V 0.92748 0.46814 0.25843 1.00000
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