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InSbO3

Alexandria ALEX

Alex-ID: agm005759705 · Space group: Cmcm (#63)

Basic Information

Formula
InSbO3
Alex-ID
agm005759705
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
145.82
ų
Cell a
3.2015
Å
Cell b
5.7450
Å
Cell c
8.2552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSbO3
In
2.00 · 20.0%
Sb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2694
eV/atom
Formation energy
-1.6037
eV/atom
Corrected total energy
-59.5705
eV
Raw total energy
-55.3567
eV

Electronic Structure

Indirect band gap
0.4937
eV
Direct band gap
0.7253
eV
DOS at Fermi level
-0.1741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_706_spg63

Decomposition

Sb2O3 In2O3

Computed at

2023-07-05 05:15:45.306386

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: agm005759705).

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 agm005759705
data_agm005759705
_cell_length_a     3.20148
_cell_length_b     5.74496
_cell_length_c     8.25523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.17869
_cell_volume       145.82058
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.73866 0.47732 0.75000 1.00000
  Sb2 Sb 0.26134 0.52268 0.25000 1.00000
  O1 O 0.92396 0.84791 0.75000 1.00000
  O2 O 0.62802 0.25603 0.55331 1.00000
  O3 O 0.62802 0.25603 0.94669 1.00000
  O4 O 0.37198 0.74397 0.05331 1.00000
  O5 O 0.37198 0.74397 0.44669 1.00000
  O6 O 0.07604 0.15209 0.25000 1.00000
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