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HEAS Data Platform · Materials Science Database

Cs12I3O5

Alexandria ALEX

Alex-ID: agm001817893 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Cs12I3O5
Alex-ID
agm001817893
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,625.87
ų
Cell a
16.7627
Å
Cell b
16.7627
Å
Cell c
16.7627
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12I3O5
I
12.00 · 15.0%
O
20.00 · 25.0%
Cs
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-1.2866
eV/atom
Corrected total energy
-261.8041
eV
Raw total energy
-247.7583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.8473
Total magnetisation
4.4562
μB

Additional Information

Prototype ID

A3B5C12_39_spg230

Decomposition

Cs5IO6 Cs3IO Cs2O

Computed at

2021-07-28 18:40:43.978160

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: agm001817893).

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 agm001817893
data_agm001817893
_cell_length_a     16.76273
_cell_length_b     16.76273
_cell_length_c     16.76273
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       3625.87371
_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
  I1 I 0.75000 0.37500 0.12500 1.00000
  I2 I 0.87500 0.75000 0.12500 1.00000
  I3 I 0.37500 0.75000 0.62500 1.00000
  I4 I 0.25000 0.12500 0.37500 1.00000
  I5 I 0.87500 0.12500 0.25000 1.00000
  I6 I 0.37500 0.62500 0.25000 1.00000
  I7 I 0.62500 0.37500 0.75000 1.00000
  I8 I 0.12500 0.87500 0.75000 1.00000
  I9 I 0.75000 0.87500 0.62500 1.00000
  I10 I 0.62500 0.25000 0.37500 1.00000
  I11 I 0.12500 0.25000 0.87500 1.00000
  I12 I 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  Cs1 Cs 0.69294 0.10809 0.00869 1.00000
  Cs2 Cs 0.31575 0.50869 0.40060 1.00000
  Cs3 Cs 0.99131 0.39191 0.30706 1.00000
  Cs4 Cs 0.50869 0.19294 0.10809 1.00000
  Cs5 Cs 0.58485 0.69294 0.68425 1.00000
  Cs6 Cs 0.99131 0.59940 0.18425 1.00000
  Cs7 Cs 0.31575 0.80706 0.41515 1.00000
  Cs8 Cs 0.09940 0.91515 0.10809 1.00000
  Cs9 Cs 0.59940 0.99131 0.68425 1.00000
  Cs10 Cs 0.69294 0.58485 0.18425 1.00000
  Cs11 Cs 0.80706 0.49131 0.39191 1.00000
  Cs12 Cs 0.81575 0.90060 0.00869 1.00000
  Cs13 Cs 0.10809 0.69294 0.50869 1.00000
  Cs14 Cs 0.39191 0.40060 0.08485 1.00000
  Cs15 Cs 0.08485 0.90060 0.39191 1.00000
  Cs16 Cs 0.41515 0.10809 0.59940 1.00000
  Cs17 Cs 0.08485 0.18425 0.19294 1.00000
  Cs18 Cs 0.49131 0.68425 0.09940 1.00000
  Cs19 Cs 0.81575 0.91515 0.30706 1.00000
  Cs20 Cs 0.10809 0.41515 0.09940 1.00000
  Cs21 Cs 0.39191 0.99131 0.80706 1.00000
  Cs22 Cs 0.59940 0.60809 0.41515 1.00000
  Cs23 Cs 0.90060 0.81575 0.50869 1.00000
  Cs24 Cs 0.80706 0.31575 0.91515 1.00000
  Cs25 Cs 0.40060 0.39191 0.58485 1.00000
  Cs26 Cs 0.09940 0.18425 0.49131 1.00000
  Cs27 Cs 0.19294 0.68425 0.08485 1.00000
  Cs28 Cs 0.18425 0.08485 0.69294 1.00000
  Cs29 Cs 0.60809 0.00869 0.19294 1.00000
  Cs30 Cs 0.89191 0.58485 0.90060 1.00000
  Cs31 Cs 0.50869 0.31575 0.90060 1.00000
  Cs32 Cs 0.58485 0.89191 0.40060 1.00000
  Cs33 Cs 0.91515 0.81575 0.80706 1.00000
  Cs34 Cs 0.91515 0.09940 0.60809 1.00000
  Cs35 Cs 0.89191 0.30706 0.49131 1.00000
  Cs36 Cs 0.18425 0.09940 0.99131 1.00000
  Cs37 Cs 0.60809 0.59940 0.91515 1.00000
  Cs38 Cs 0.40060 0.00869 0.31575 1.00000
  Cs39 Cs 0.30706 0.41515 0.81575 1.00000
  Cs40 Cs 0.19294 0.50869 0.60809 1.00000
  Cs41 Cs 0.90060 0.08485 0.89191 1.00000
  Cs42 Cs 0.68425 0.19294 0.58485 1.00000
  Cs43 Cs 0.49131 0.80706 0.89191 1.00000
  Cs44 Cs 0.00869 0.40060 0.81575 1.00000
  Cs45 Cs 0.41515 0.30706 0.31575 1.00000
  Cs46 Cs 0.00869 0.60809 0.69294 1.00000
  Cs47 Cs 0.68425 0.49131 0.59940 1.00000
  Cs48 Cs 0.30706 0.89191 0.99131 1.00000
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