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V2FeCo4

Alexandria ALEX

Alex-ID: agm005993767 · Space group: Cmmm (#65)

Basic Information

Formula
V2FeCo4
Alex-ID
agm005993767
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
83.86
ų
Cell a
3.3622
Å
Cell b
4.9951
Å
Cell c
4.9951
Å
α angle
88.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FeCo4
V
2.00 · 28.6%
Fe
1.00 · 14.3%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2698
eV/atom
Formation energy
0.1146
eV/atom
Corrected total energy
-54.3925
eV
Raw total energy
-54.3925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
7.8501
Total magnetisation
2.9668
μB

Additional Information

Prototype ID

AB2C4_2492_spg65

Decomposition

V6FeCo VFe3 VCo3

Computed at

2023-10-16 10:21:23

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: agm005993767).

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 agm005993767
data_agm005993767
_cell_length_a     3.36218
_cell_length_b     4.99506
_cell_length_c     4.99506
_cell_angle_alpha  88.52935
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       83.86088
_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 0.78510 0.21490 1.00000
  V2 V 0.00000 0.21490 0.78510 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.74716 0.74716 1.00000
  Co2 Co 0.00000 0.25284 0.25284 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
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