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Sb4I3O4

Alexandria ALEX

Alex-ID: agm003377249 · Space group: Immm (#71)

Basic Information

Formula
Sb4I3O4
Alex-ID
agm003377249
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.87
ų
Cell a
3.4587
Å
Cell b
9.3277
Å
Cell c
9.5465
Å
α angle
119.24
°
β angle
100.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4I3O4
Sb
4.00 · 36.4%
I
3.00 · 27.3%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.6096
eV/atom
Formation energy
-0.5917
eV/atom
Corrected total energy
-47.4814
eV
Raw total energy
-44.6722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_120_spg71

Decomposition

Sb3IO4 SbI3 Sb

Computed at

2022-02-09 05:12:52.980548

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: agm003377249).

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 agm003377249
data_agm003377249
_cell_length_a     3.45870
_cell_length_b     9.32772
_cell_length_c     9.54645
_cell_angle_alpha  119.24489
_cell_angle_beta   100.43680
_cell_angle_gamma  90.00000
_cell_volume       262.87402
_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 0.17174 0.67174 0.34349 1.00000
  Sb2 Sb 0.82826 0.32826 0.65651 1.00000
  Sb3 Sb 0.50000 0.76288 1.00000 1.00000
  Sb4 Sb 0.50000 0.23712 0.00000 1.00000
  I1 I 0.11876 0.11876 0.23753 1.00000
  I2 I 0.88124 0.88124 0.76247 1.00000
  I3 I 0.00000 0.50000 0.00000 1.00000
  O1 O 0.37008 0.22212 0.74016 1.00000
  O2 O 0.62992 0.48196 0.25984 1.00000
  O3 O 0.62992 0.77788 0.25984 1.00000
  O4 O 0.37008 0.51804 0.74016 1.00000
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