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V2Fe3Co4

Alexandria ALEX

Alex-ID: agm005641029 · Space group: C2/m (#12)

Basic Information

Formula
V2Fe3Co4
Alex-ID
agm005641029
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.93
ų
Cell a
3.5522
Å
Cell b
4.3530
Å
Cell c
7.5734
Å
α angle
74.00
°
β angle
90.00
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Fe3Co4
V
2.00 · 22.2%
Fe
3.00 · 33.3%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.0563
eV/atom
Corrected total energy
-72.6273
eV
Raw total energy
-72.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
10.4441
Total magnetisation
7.9743
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

V3Fe13 Fe2Co VCo3

Computed at

2023-06-29 05:28:50.581431

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: agm005641029).

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 agm005641029
data_agm005641029
_cell_length_a     3.55217
_cell_length_b     4.35302
_cell_length_c     7.57341
_cell_angle_alpha  74.00245
_cell_angle_beta   89.99992
_cell_angle_gamma  65.92015
_cell_volume       101.92685
_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 0.33585 0.32831 0.78486 1.00000
  V2 V 0.66415 0.67169 0.21514 1.00000
  Fe1 Fe 0.33648 0.32704 0.44253 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.66352 0.67296 0.55747 1.00000
  Co1 Co 0.66682 0.66637 0.88943 1.00000
  Co2 Co 0.99943 0.00112 0.33590 1.00000
  Co3 Co 0.00057 0.99888 0.66410 1.00000
  Co4 Co 0.33318 0.33363 0.11057 1.00000
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