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V5(FeCo6)2

Alexandria ALEX

Alex-ID: agm003371928 · Space group: C2/m (#12)

Basic Information

Formula
V5(FeCo6)2
Alex-ID
agm003371928
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.51
ų
Cell a
4.8120
Å
Cell b
7.3254
Å
Cell c
7.6434
Å
α angle
109.23
°
β angle
90.00
°
γ angle
109.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(FeCo6)2
V
5.00 · 26.3%
Fe
2.00 · 10.5%
Co
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4366
eV/atom
Formation energy
0.2814
eV/atom
Corrected total energy
-142.6579
eV
Raw total energy
-142.6579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
22.6557
Total magnetisation
11.5545
μB

Additional Information

Prototype ID

A2B5C12_27_spg12

Decomposition

V6FeCo VFe3 VCo3

Computed at

2022-02-08 13:03:31.093363

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: agm003371928).

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 agm003371928
data_agm003371928
_cell_length_a     4.81203
_cell_length_b     7.32543
_cell_length_c     7.64343
_cell_angle_alpha  109.22999
_cell_angle_beta   90.00000
_cell_angle_gamma  109.17456
_cell_volume       238.51154
_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 0.30388 0.60776 0.62052 1.00000
  V2 V 0.36799 0.73598 0.13367 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.63201 0.26402 0.86633 1.00000
  V5 V 0.69612 0.39224 0.37948 1.00000
  Fe1 Fe 0.74930 1.00000 0.00000 1.00000
  Fe2 Fe 0.25070 0.00000 0.00000 1.00000
  Co1 Co 0.10793 0.21585 0.29815 1.00000
  Co2 Co 0.03064 0.60031 0.88446 1.00000
  Co3 Co 0.56967 0.60031 0.88446 1.00000
  Co4 Co 0.09813 0.69401 0.38910 1.00000
  Co5 Co 0.59588 0.69401 0.38910 1.00000
  Co6 Co 0.47945 0.95890 0.64532 1.00000
  Co7 Co 0.52055 0.04110 0.35468 1.00000
  Co8 Co 0.90187 0.30599 0.61090 1.00000
  Co9 Co 0.40412 0.30599 0.61090 1.00000
  Co10 Co 0.96936 0.39969 0.11554 1.00000
  Co11 Co 0.43033 0.39969 0.11554 1.00000
  Co12 Co 0.89207 0.78415 0.70185 1.00000
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