Navigation

HEAS Data Platform · Materials Science Database

SbO2

Alexandria ALEX

Alex-ID: agm005288674 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
SbO2
Alex-ID
agm005288674
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
296.36
ų
Cell a
7.4836
Å
Cell b
7.4836
Å
Cell c
7.4836
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbO2
Sb
8.00 · 33.3%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.3382
eV/atom
Formation energy
-1.5024
eV/atom
Corrected total energy
-148.3669
eV
Raw total energy
-137.1302
eV

Electronic Structure

Indirect band gap
0.5809
eV
Direct band gap
0.5809
eV
DOS at Fermi level
-0.2414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2233_spg227

Decomposition

SbO2

Computed at

2023-05-09 22:22:45.691234

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: agm005288674).

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 agm005288674
data_agm005288674
_cell_length_a     7.48362
_cell_length_b     7.48362
_cell_length_c     7.48362
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       296.36031
_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
  Sb1 Sb 0.62500 0.12500 0.12500 1.00000
  Sb2 Sb 0.12500 0.12500 0.62500 1.00000
  Sb3 Sb 0.12500 0.62500 0.12500 1.00000
  Sb4 Sb 0.12500 0.12500 0.12500 1.00000
  Sb5 Sb 0.12500 0.62500 0.62500 1.00000
  Sb6 Sb 0.62500 0.62500 0.12500 1.00000
  Sb7 Sb 0.62500 0.12500 0.62500 1.00000
  Sb8 Sb 0.62500 0.62500 0.62500 1.00000
  O1 O 0.75000 0.75000 0.75000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.25000 0.25000 0.25000 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.77078 0.77078 0.22922 1.00000
  O6 O 0.02078 0.02078 0.47922 1.00000
  O7 O 0.22922 0.77078 0.77078 1.00000
  O8 O 0.77078 0.22922 0.77078 1.00000
  O9 O 0.22922 0.22922 0.77078 1.00000
  O10 O 0.02078 0.47922 0.02078 1.00000
  O11 O 0.47922 0.02078 0.47922 1.00000
  O12 O 0.47922 0.47922 0.02078 1.00000
  O13 O 0.47922 0.02078 0.02078 1.00000
  O14 O 0.02078 0.47922 0.47922 1.00000
  O15 O 0.77078 0.22922 0.22922 1.00000
  O16 O 0.22922 0.77078 0.22922 1.00000
Get direct link