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CsIn(SO5)2

Alexandria ALEX

Alex-ID: agm005274777 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsIn(SO5)2
Alex-ID
agm005274777
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
491.34
ų
Cell a
9.1835
Å
Cell b
9.1835
Å
Cell c
6.9900
Å
α angle
80.15
°
β angle
80.15
°
γ angle
117.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn(SO5)2
Cs
2.00 · 7.1%
In
2.00 · 7.1%
S
4.00 · 14.3%
O
20.00 · 71.4%

Energy & Stability

Energy above hull
0.3713
eV/atom
Formation energy
-1.5728
eV/atom
Corrected total energy
-166.9656
eV
Raw total energy
-150.2660
eV

Electronic Structure

Indirect band gap
0.0286
eV
Direct band gap
0.0470
eV
DOS at Fermi level
13.6342
Total magnetisation
8.1531
μB

Additional Information

Prototype ID

ABC2D10_17_spg15

Decomposition

CsIn(SO4)2 In2(SO4)3 SO12 CsO12

Computed at

2023-05-11 22:42:21.510751

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: agm005274777).

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 agm005274777
data_agm005274777
_cell_length_a     9.18347
_cell_length_b     9.18347
_cell_length_c     6.98996
_cell_angle_alpha  80.15292
_cell_angle_beta   80.15292
_cell_angle_gamma  117.93234
_cell_volume       491.33806
_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 0.60604 0.39396 0.75000 1.00000
  Cs2 Cs 0.39396 0.60604 0.25000 1.00000
  In1 In 0.19978 0.80022 0.75000 1.00000
  In2 In 0.80022 0.19978 0.25000 1.00000
  S1 S 0.09087 0.38750 0.80975 1.00000
  S2 S 0.90913 0.61250 0.19025 1.00000
  S3 S 0.61250 0.90913 0.69025 1.00000
  S4 S 0.38750 0.09087 0.30975 1.00000
  O1 O 0.11843 0.29651 0.66931 1.00000
  O2 O 0.88157 0.70349 0.33069 1.00000
  O3 O 0.70349 0.88157 0.83069 1.00000
  O4 O 0.29651 0.11843 0.16931 1.00000
  O5 O 0.18922 0.40122 0.96144 1.00000
  O6 O 0.81078 0.59878 0.03856 1.00000
  O7 O 0.59878 0.81078 0.53856 1.00000
  O8 O 0.40122 0.18922 0.46144 1.00000
  O9 O 0.90339 0.30986 0.91933 1.00000
  O10 O 0.09661 0.69014 0.08067 1.00000
  O11 O 0.69014 0.09661 0.58067 1.00000
  O12 O 0.30986 0.90339 0.41933 1.00000
  O13 O 0.15162 0.56790 0.67911 1.00000
  O14 O 0.84838 0.43210 0.32089 1.00000
  O15 O 0.43210 0.84838 0.82089 1.00000
  O16 O 0.56790 0.15162 0.17911 1.00000
  O17 O 0.02863 0.18737 0.27610 1.00000
  O18 O 0.97137 0.81263 0.72390 1.00000
  O19 O 0.81263 0.97137 0.22390 1.00000
  O20 O 0.18737 0.02863 0.77610 1.00000
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