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V2SbO6

Alexandria ALEX

Alex-ID: agm005654971 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
V2SbO6
Alex-ID
agm005654971
Elements
3
Sites
27
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
305.04
ų
Cell a
4.5400
Å
Cell b
8.8081
Å
Cell c
8.8081
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2SbO6
V
6.00 · 22.2%
Sb
3.00 · 11.1%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-2.1960
eV/atom
Corrected total energy
-215.6195
eV
Raw total energy
-192.8863
eV

Electronic Structure

Indirect band gap
0.6616
eV
Direct band gap
0.7206
eV
DOS at Fermi level
-0.1469
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C6_9_spg164

Decomposition

VSbO4 VO2

Computed at

2023-07-09 02:47:05.541728

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: agm005654971).

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 agm005654971
data_agm005654971
_cell_length_a     4.54003
_cell_length_b     8.80809
_cell_length_c     8.80809
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       305.03729
_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 0.34691 1.00000
  V2 V 1.00000 0.65309 0.65309 1.00000
  V3 V 0.00000 0.34691 1.00000 1.00000
  V4 V 1.00000 0.00000 0.65309 1.00000
  V5 V 0.00000 0.34691 0.34691 1.00000
  V6 V 0.00000 0.65309 0.00000 1.00000
  Sb1 Sb 0.51371 0.66667 0.33333 1.00000
  Sb2 Sb 0.48629 0.33333 0.66667 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25389 0.88597 0.44299 1.00000
  O2 O 0.25389 0.55701 0.11403 1.00000
  O3 O 0.25389 0.55701 0.44299 1.00000
  O4 O 0.74611 0.44299 0.55701 1.00000
  O5 O 0.74611 0.44299 0.88597 1.00000
  O6 O 0.74611 0.11403 0.55701 1.00000
  O7 O 0.75875 0.44610 0.22305 1.00000
  O8 O 0.75875 0.77695 0.55390 1.00000
  O9 O 0.75875 0.77695 0.22305 1.00000
  O10 O 0.78854 0.76734 0.88367 1.00000
  O11 O 0.78854 0.11633 0.23266 1.00000
  O12 O 0.78854 0.11633 0.88367 1.00000
  O13 O 0.21146 0.88367 0.11633 1.00000
  O14 O 0.21146 0.88367 0.76734 1.00000
  O15 O 0.21146 0.23266 0.11633 1.00000
  O16 O 0.24125 0.55390 0.77695 1.00000
  O17 O 0.24125 0.22305 0.44610 1.00000
  O18 O 0.24125 0.22305 0.77695 1.00000
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