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V4FeO12

Alexandria ALEX

Alex-ID: agm005228716 · Space group: C2 (#5)

Basic Information

Formula
V4FeO12
Alex-ID
agm005228716
Elements
3
Sites
17
Space group
C2 (#5)
Crystal system
monoclinic
Volume
252.04
ų
Cell a
6.6936
Å
Cell b
6.6936
Å
Cell c
6.0639
Å
α angle
75.60
°
β angle
75.60
°
γ angle
78.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4FeO12
V
4.00 · 23.5%
Fe
1.00 · 5.9%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-2.1028
eV/atom
Corrected total energy
-140.1838
eV
Raw total energy
-122.2953
eV

Electronic Structure

Indirect band gap
0.0204
eV
Direct band gap
0.0291
eV
DOS at Fermi level
5.3076
Total magnetisation
6.0608
μB

Additional Information

Prototype ID

AB4C12_74_spg5

Decomposition

V2O5 V4Fe2O13 VO3

Computed at

2023-05-07 12:59:40.516781

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: agm005228716).

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 agm005228716
data_agm005228716
_cell_length_a     6.69362
_cell_length_b     6.69362
_cell_length_c     6.06387
_cell_angle_alpha  75.60385
_cell_angle_beta   75.60385
_cell_angle_gamma  78.35498
_cell_volume       252.03947
_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 0.64185 0.81330 0.99562 1.00000
  V2 V 0.78277 0.61302 0.52496 1.00000
  V3 V 0.18670 0.35815 0.00438 1.00000
  V4 V 0.38698 0.21723 0.47504 1.00000
  Fe1 Fe 0.93584 0.06416 0.50000 1.00000
  O1 O 0.83314 0.96492 0.84844 1.00000
  O2 O 0.43253 0.99654 0.00712 1.00000
  O3 O 0.96949 0.76792 0.45929 1.00000
  O4 O 0.62095 0.65634 0.80018 1.00000
  O5 O 0.00346 0.56747 0.99288 1.00000
  O6 O 0.63813 0.67998 0.29774 1.00000
  O7 O 0.34366 0.37905 0.19982 1.00000
  O8 O 0.89320 0.35777 0.55065 1.00000
  O9 O 0.32002 0.36187 0.70226 1.00000
  O10 O 0.03508 0.16686 0.15156 1.00000
  O11 O 0.64223 0.10680 0.44935 1.00000
  O12 O 0.23208 0.03051 0.54071 1.00000
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