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Sb2I3O

Alexandria ALEX

Alex-ID: agm003428293 · Space group: C2/m (#12)

Basic Information

Formula
Sb2I3O
Alex-ID
agm003428293
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.34
ų
Cell a
3.9905
Å
Cell b
9.9097
Å
Cell c
11.7989
Å
α angle
76.87
°
β angle
80.26
°
γ angle
78.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2I3O
Sb
4.00 · 33.3%
I
6.00 · 50.0%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-0.5210
eV/atom
Corrected total energy
-41.9586
eV
Raw total energy
-40.5540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1149
eV
DOS at Fermi level
2.6103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_82_spg12

Decomposition

Sb3IO4 SbI3 Sb

Computed at

2022-02-13 21:56:36.617791

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: agm003428293).

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 agm003428293
data_agm003428293
_cell_length_a     3.99049
_cell_length_b     9.90968
_cell_length_c     11.79890
_cell_angle_alpha  76.87196
_cell_angle_beta   80.26426
_cell_angle_gamma  78.38450
_cell_volume       441.34346
_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 0.87245 0.45060 0.80450 1.00000
  Sb2 Sb 0.12755 0.54940 0.19550 1.00000
  Sb3 Sb 0.59152 0.36233 0.45462 1.00000
  Sb4 Sb 0.40848 0.63767 0.54538 1.00000
  I1 I 0.04429 0.20324 0.70819 1.00000
  I2 I 0.95571 0.79676 0.29181 1.00000
  I3 I 0.64995 0.69505 0.00506 1.00000
  I4 I 0.35005 0.30495 0.99494 1.00000
  I5 I 0.76347 0.82451 0.64854 1.00000
  I6 I 0.23653 0.17549 0.35146 1.00000
  O1 O 0.39055 0.51031 0.70858 1.00000
  O2 O 0.60945 0.48969 0.29142 1.00000
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