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VFe2SbO6

Alexandria ALEX

Alex-ID: agm004952913 · Space group: P1 (#1)

Basic Information

Formula
VFe2SbO6
Alex-ID
agm004952913
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.82
ų
Cell a
5.3289
Å
Cell b
5.2699
Å
Cell c
5.5721
Å
α angle
62.01
°
β angle
61.54
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe2SbO6
V
1.00 · 10.0%
Fe
2.00 · 20.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.9895
eV/atom
Corrected total energy
-79.8103
eV
Raw total energy
-68.4485
eV

Electronic Structure

Indirect band gap
1.5336
eV
Direct band gap
1.7141
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9168
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

VSbO4 Fe3O4 V2FeO4 Fe(SbO2)2

Computed at

2022-07-31 14:36:59.910793

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: agm004952913).

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 agm004952913
data_agm004952913
_cell_length_a     5.32891
_cell_length_b     5.26987
_cell_length_c     5.57206
_cell_angle_alpha  62.01162
_cell_angle_beta   61.53533
_cell_angle_gamma  60.34097
_cell_volume       113.82128
_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 0.81933 0.81496 0.55179 1.00000
  Fe1 Fe 0.52320 0.52854 0.41650 1.00000
  Fe2 Fe 0.02167 0.02947 0.92230 1.00000
  Sb1 Sb 0.31941 0.31784 0.04576 1.00000
  O1 O 0.59008 0.20683 0.26146 1.00000
  O2 O 0.20200 0.94595 0.26574 1.00000
  O3 O 0.94871 0.60476 0.25255 1.00000
  O4 O 0.44257 0.69091 0.75570 1.00000
  O5 O 0.69703 0.09054 0.77147 1.00000
  O6 O 0.09761 0.43179 0.77193 1.00000
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