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VFe9Co2

Alexandria ALEX

Alex-ID: agm044273030 · Space group: P-3m1 (#164)

Basic Information

Formula
VFe9Co2
Alex-ID
agm044273030
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
138.87
ų
Cell a
8.0559
Å
Cell b
8.0559
Å
Cell c
2.4714
Å
α angle
89.98
°
β angle
90.02
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe9Co2
V
1.00 · 8.3%
Fe
9.00 · 75.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.0408
eV/atom
Corrected total energy
-100.0196
eV
Raw total energy
-100.0196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.7802
Total magnetisation
23.4469
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

V3Fe13 Fe2Co VFe7

Computed at

2025-05-21 13:11:48

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: agm044273030).

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 agm044273030
data_agm044273030
_cell_length_a     8.05587
_cell_length_b     8.05587
_cell_length_c     2.47142
_cell_angle_alpha  89.98412
_cell_angle_beta   90.01588
_cell_angle_gamma  120.01831
_cell_volume       138.87415
_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 0.50000 1.00000
  Fe1 Fe 0.83220 0.66437 0.16595 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.33563 0.16780 0.16595 1.00000
  Fe5 Fe 0.16780 0.33563 0.83405 1.00000
  Fe6 Fe 0.16781 0.83219 0.83368 1.00000
  Fe7 Fe 0.66437 0.83220 0.83405 1.00000
  Fe8 Fe 0.00000 0.50000 0.50000 1.00000
  Fe9 Fe 0.83219 0.16781 0.16632 1.00000
  Co1 Co 0.66667 0.33333 0.82947 1.00000
  Co2 Co 0.33333 0.66667 0.17053 1.00000
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