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V3(FeCo3)2

Alexandria ALEX

Alex-ID: agm003348871 · Space group: I4/mmm (#139)

Basic Information

Formula
V3(FeCo3)2
Alex-ID
agm003348871
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.69
ų
Cell a
3.2253
Å
Cell b
3.2253
Å
Cell c
13.1471
Å
α angle
97.05
°
β angle
97.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3(FeCo3)2
V
3.00 · 27.3%
Fe
2.00 · 18.2%
Co
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4340
eV/atom
Formation energy
0.2812
eV/atom
Corrected total energy
-83.9305
eV
Raw total energy
-83.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2623
Total magnetisation
7.1271
μB

Additional Information

Prototype ID

A2B3C6_168_spg139

Decomposition

V6FeCo VFe3 VCo3

Computed at

2022-02-02 20:19:25.755912

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: agm003348871).

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 agm003348871
data_agm003348871
_cell_length_a     3.22534
_cell_length_b     3.22534
_cell_length_c     13.14712
_cell_angle_alpha  97.04583
_cell_angle_beta   97.04583
_cell_angle_gamma  90.00000
_cell_volume       134.69319
_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 0.00000 0.00000 1.00000
  V2 V 0.82884 0.82884 0.65768 1.00000
  V3 V 0.17116 0.17116 0.34232 1.00000
  Fe1 Fe 0.36150 0.36150 0.72300 1.00000
  Fe2 Fe 0.63850 0.63850 0.27700 1.00000
  Co1 Co 0.07093 0.57093 0.14185 1.00000
  Co2 Co 0.57093 0.07093 0.14185 1.00000
  Co3 Co 0.92907 0.42907 0.85815 1.00000
  Co4 Co 0.42907 0.92907 0.85815 1.00000
  Co5 Co 0.73010 0.73010 0.46021 1.00000
  Co6 Co 0.26990 0.26990 0.53979 1.00000
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