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In3B4SbO12

Alexandria ALEX

Alex-ID: agm010224901 · Space group: R32 (#155)

Basic Information

Formula
In3B4SbO12
Alex-ID
agm010224901
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
233.76
ų
Cell a
6.3675
Å
Cell b
6.3675
Å
Cell c
6.3675
Å
α angle
103.20
°
β angle
103.20
°
γ angle
103.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3B4SbO12
In
3.00 · 15.0%
B
4.00 · 20.0%
Sb
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-2.3578
eV/atom
Corrected total energy
-145.7960
eV
Raw total energy
-137.3686
eV

Electronic Structure

Indirect band gap
3.1039
eV
Direct band gap
3.2473
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_5_spg155

Decomposition

B3SbO6 InBO3 Sb2O3

Computed at

2024-04-21 08:14:02.791983

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: agm010224901).

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 agm010224901
data_agm010224901
_cell_length_a     6.36753
_cell_length_b     6.36753
_cell_length_c     6.36753
_cell_angle_alpha  103.19690
_cell_angle_beta   103.19690
_cell_angle_gamma  103.19690
_cell_volume       233.76431
_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 0.45987 0.54013 1.00000
  In2 In 0.45987 0.54013 0.00000 1.00000
  In3 In 0.54013 0.00000 0.45987 1.00000
  B1 B 0.04118 0.95882 0.50000 1.00000
  B2 B 0.95882 0.50000 0.04118 1.00000
  B3 B 0.50000 0.04118 0.95882 1.00000
  B4 B 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.90365 0.09635 0.50000 1.00000
  O2 O 0.09635 0.50000 0.90365 1.00000
  O3 O 0.50000 0.90365 0.09635 1.00000
  O4 O 0.63825 0.36175 0.50000 1.00000
  O5 O 0.36175 0.50000 0.63825 1.00000
  O6 O 0.50000 0.63825 0.36175 1.00000
  O7 O 0.97080 0.36473 0.18446 1.00000
  O8 O 0.36473 0.18446 0.97080 1.00000
  O9 O 0.18446 0.97080 0.36473 1.00000
  O10 O 0.02920 0.81554 0.63527 1.00000
  O11 O 0.63527 0.02920 0.81554 1.00000
  O12 O 0.81554 0.63527 0.02920 1.00000
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