Navigation

HEAS Data Platform · Materials Science Database

VFe15

Alexandria ALEX

Alex-ID: agm047140404 · Space group: R-3m (#166)

Basic Information

Formula
VFe15
Alex-ID
agm047140404
Elements
2
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.09
ų
Cell a
13.3954
Å
Cell b
13.3954
Å
Cell c
13.3954
Å
α angle
17.19
°
β angle
17.19
°
γ angle
17.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe15
V
1.00 · 6.3%
Fe
15.00 · 93.8%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-135.3965
eV
Raw total energy
-135.3965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8398
Total magnetisation
9.4975
μB

Additional Information

Prototype ID

AB15_23_spg166

Decomposition

VFe8 Fe

Computed at

2025-01-01 13:27:05

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: agm047140404).

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 agm047140404
data_agm047140404
_cell_length_a     13.39543
_cell_length_b     13.39543
_cell_length_c     13.39543
_cell_angle_alpha  17.18543
_cell_angle_beta   17.18543
_cell_angle_gamma  17.18543
_cell_volume       183.08631
_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 0.00000 1.00000
  Fe1 Fe 0.12508 0.12508 0.12508 1.00000
  Fe2 Fe 0.37530 0.37530 0.37530 1.00000
  Fe3 Fe 0.62470 0.62470 0.62470 1.00000
  Fe4 Fe 0.87492 0.87492 0.87492 1.00000
  Fe5 Fe 0.25061 0.25061 0.25061 1.00000
  Fe6 Fe 0.50000 0.50000 0.50000 1.00000
  Fe7 Fe 0.74939 0.74939 0.74939 1.00000
  Fe8 Fe 0.81198 0.81198 0.81198 1.00000
  Fe9 Fe 0.06270 0.06270 0.06270 1.00000
  Fe10 Fe 0.31268 0.31268 0.31268 1.00000
  Fe11 Fe 0.56252 0.56252 0.56252 1.00000
  Fe12 Fe 0.43748 0.43748 0.43748 1.00000
  Fe13 Fe 0.68732 0.68732 0.68732 1.00000
  Fe14 Fe 0.93730 0.93730 0.93730 1.00000
  Fe15 Fe 0.18802 0.18802 0.18802 1.00000
Get direct link