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VFe11

Alexandria ALEX

Alex-ID: agm045479516 · Space group: P-3m1 (#164)

Basic Information

Formula
VFe11
Alex-ID
agm045479516
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
137.90
ų
Cell a
8.0395
Å
Cell b
8.0395
Å
Cell c
2.4635
Å
α angle
89.99
°
β angle
90.01
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe11
V
1.00 · 8.3%
Fe
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-102.6296
eV
Raw total energy
-102.6296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.4589
Total magnetisation
22.8163
μB

Additional Information

Prototype ID

AB11_5_spg191

Decomposition

VFe8 Fe

Computed at

2025-05-24 01:49:57

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: agm045479516).

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 agm045479516
data_agm045479516
_cell_length_a     8.03949
_cell_length_b     8.03949
_cell_length_c     2.46350
_cell_angle_alpha  89.99068
_cell_angle_beta   90.00932
_cell_angle_gamma  119.99459
_cell_volume       137.89965
_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 0.16728 0.33460 0.16734 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.66540 0.83272 0.16734 1.00000
  Fe5 Fe 0.83272 0.66540 0.83266 1.00000
  Fe6 Fe 0.83268 0.16732 0.83258 1.00000
  Fe7 Fe 0.33460 0.16728 0.83266 1.00000
  Fe8 Fe 0.00000 0.50000 0.50000 1.00000
  Fe9 Fe 0.16732 0.83268 0.16742 1.00000
  Fe10 Fe 0.33333 0.66667 0.83054 1.00000
  Fe11 Fe 0.66667 0.33333 0.16946 1.00000
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