Navigation

HEAS Data Platform · Materials Science Database

CsSb(IO4)2

Alexandria ALEX

Alex-ID: agm004875222 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsSb(IO4)2
Alex-ID
agm004875222
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.45
ų
Cell a
5.7110
Å
Cell b
6.4368
Å
Cell c
8.1059
Å
α angle
58.32
°
β angle
69.37
°
γ angle
63.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSb(IO4)2
Cs
1.00 · 8.3%
Sb
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-1.2161
eV/atom
Corrected total energy
-62.3383
eV
Raw total energy
-56.7200
eV

Electronic Structure

Indirect band gap
2.0770
eV
Direct band gap
2.0811
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Cs2I4O11 Cs2Sb4O11 I2O5

Computed at

2023-01-07 17:51:51.354458

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: agm004875222).

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 agm004875222
data_agm004875222
_cell_length_a     5.71100
_cell_length_b     6.43675
_cell_length_c     8.10588
_cell_angle_alpha  58.31657
_cell_angle_beta   69.37347
_cell_angle_gamma  63.66465
_cell_volume       224.45228
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.28029 0.27861 0.16080 1.00000
  I2 I 0.71971 0.72139 0.83920 1.00000
  O1 O 0.90889 0.37050 0.81172 1.00000
  O2 O 0.67872 0.54159 0.10096 1.00000
  O3 O 0.09111 0.62950 0.18828 1.00000
  O4 O 0.32128 0.45841 0.89904 1.00000
  O5 O 0.63927 0.03843 0.18399 1.00000
  O6 O 0.36073 0.96157 0.81601 1.00000
  O7 O 0.13830 0.03843 0.18399 1.00000
  O8 O 0.86170 0.96157 0.81601 1.00000
Get direct link