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VFeCo

Alexandria ALEX

Alex-ID: agm005646141 · Space group: Cmcm (#63)

Basic Information

Formula
VFeCo
Alex-ID
agm005646141
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
70.40
ų
Cell a
4.0627
Å
Cell b
4.0730
Å
Cell c
4.7150
Å
α angle
90.00
°
β angle
115.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFeCo
V
2.00 · 33.3%
Fe
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.0298
eV/atom
Corrected total energy
-49.5890
eV
Raw total energy
-49.5890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.0660
Total magnetisation
5.8107
μB

Additional Information

Prototype ID

ABC_132_spg40

Decomposition

V6FeCo VFe3 VCo3

Computed at

2023-06-18 13:28:13.158861

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: agm005646141).

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 agm005646141
data_agm005646141
_cell_length_a     4.06272
_cell_length_b     4.07304
_cell_length_c     4.71498
_cell_angle_alpha  89.99997
_cell_angle_beta   115.53545
_cell_angle_gamma  89.99997
_cell_volume       70.40050
_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 0.03299 0.29112 0.57761 1.00000
  V2 V 0.21187 0.79112 0.93469 1.00000
  Fe1 Fe 0.37163 0.29112 0.25458 1.00000
  Fe2 Fe 0.87322 0.79112 0.25772 1.00000
  Co1 Co 0.70592 0.29112 0.92303 1.00000
  Co2 Co 0.53893 0.79112 0.58927 1.00000
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