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Sb8I2O11

Alexandria ALEX

Alex-ID: agm005264716 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sb8I2O11
Alex-ID
agm005264716
Elements
3
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
447.47
ų
Cell a
4.2422
Å
Cell b
10.3396
Å
Cell c
10.8940
Å
α angle
107.07
°
β angle
81.79
°
γ angle
100.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb8I2O11
Sb
8.00 · 38.1%
I
2.00 · 9.5%
O
11.00 · 52.4%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-1.5207
eV/atom
Corrected total energy
-122.5534
eV
Raw total energy
-114.8282
eV

Electronic Structure

Indirect band gap
1.6539
eV
Direct band gap
1.8149
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B8C11_10_spg1

Decomposition

Sb2O3 Sb3IO4

Computed at

2023-05-08 22:15:35.175720

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: agm005264716).

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 agm005264716
data_agm005264716
_cell_length_a     4.24215
_cell_length_b     10.33964
_cell_length_c     10.89397
_cell_angle_alpha  107.07465
_cell_angle_beta   81.79039
_cell_angle_gamma  100.18711
_cell_volume       447.47095
_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 0.80612 0.48039 0.82923 1.00000
  Sb2 Sb 0.23409 0.50655 0.15481 1.00000
  Sb3 Sb 0.65859 0.00822 0.75254 1.00000
  Sb4 Sb 0.43788 0.01421 0.31473 1.00000
  Sb5 Sb 0.80724 0.83472 0.99357 1.00000
  Sb6 Sb 0.14527 0.16485 0.99650 1.00000
  Sb7 Sb 0.46705 0.65008 0.67941 1.00000
  Sb8 Sb 0.60417 0.37492 0.33646 1.00000
  I1 I 0.80973 0.80227 0.38396 1.00000
  I2 I 0.91423 0.20952 0.54239 1.00000
  O1 O 0.53750 0.82724 0.83525 1.00000
  O2 O 0.54832 0.17439 0.23954 1.00000
  O3 O 0.76517 0.63978 0.98954 1.00000
  O4 O 0.22558 0.35699 0.98547 1.00000
  O5 O 0.45393 0.88762 0.13192 1.00000
  O6 O 0.64576 0.14119 0.92732 1.00000
  O7 O 0.35822 0.51920 0.78595 1.00000
  O8 O 0.68164 0.44771 0.18000 1.00000
  O9 O 0.14921 0.04981 0.80465 1.00000
  O10 O 0.93139 0.61662 0.71609 1.00000
  O11 O 0.11983 0.39152 0.28419 1.00000
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