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Cs6IO2

Alexandria ALEX

Alex-ID: agm005708757 · Space group: C2/c (#15)

Basic Information

Formula
Cs6IO2
Alex-ID
agm005708757
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,096.35
ų
Cell a
7.0126
Å
Cell b
12.5203
Å
Cell c
12.5203
Å
α angle
93.75
°
β angle
88.73
°
γ angle
88.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6IO2
Cs
12.00 · 66.7%
I
2.00 · 11.1%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-1.1313
eV/atom
Corrected total energy
-53.5742
eV
Raw total energy
-50.7651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_981_spg15

Decomposition

Cs3O Cs3IO

Computed at

2023-07-09 06:26:58.305346

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: agm005708757).

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 agm005708757
data_agm005708757
_cell_length_a     7.01261
_cell_length_b     12.52029
_cell_length_c     12.52030
_cell_angle_alpha  93.74663
_cell_angle_beta   88.72533
_cell_angle_gamma  88.72533
_cell_volume       1096.35021
_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 0.32407 0.74287 0.62817 1.00000
  Cs2 Cs 0.17593 0.37183 0.25713 1.00000
  Cs3 Cs 0.67593 0.25713 0.37183 1.00000
  Cs4 Cs 0.82407 0.62817 0.74287 1.00000
  Cs5 Cs 0.79227 0.82917 0.44388 1.00000
  Cs6 Cs 0.70773 0.55612 0.17083 1.00000
  Cs7 Cs 0.20773 0.17083 0.55612 1.00000
  Cs8 Cs 0.29227 0.44388 0.82917 1.00000
  Cs9 Cs 0.24799 0.78555 0.97050 1.00000
  Cs10 Cs 0.25201 0.02950 0.21445 1.00000
  Cs11 Cs 0.75201 0.21445 0.02950 1.00000
  Cs12 Cs 0.74799 0.97050 0.78555 1.00000
  I1 I 0.25000 0.10781 0.89219 1.00000
  I2 I 0.75000 0.89219 0.10781 1.00000
  O1 O 0.21014 0.64409 0.80724 1.00000
  O2 O 0.28986 0.19276 0.35591 1.00000
  O3 O 0.78986 0.35591 0.19276 1.00000
  O4 O 0.71014 0.80724 0.64409 1.00000
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