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CsInO2

Alexandria ALEX

Alex-ID: agm003123796 · Space group: C2/m (#12)

Basic Information

Formula
CsInO2
Alex-ID
agm003123796
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.22
ų
Cell a
3.7556
Å
Cell b
6.9129
Å
Cell c
6.3336
Å
α angle
84.42
°
β angle
107.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInO2
Cs
2.00 · 25.0%
O
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-1.7441
eV/atom
Corrected total energy
-41.0379
eV
Raw total energy
-38.2288
eV

Electronic Structure

Indirect band gap
1.6430
eV
Direct band gap
1.7536
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1002
μB

Additional Information

Prototype ID

ABC2_2253_spg12

Decomposition

CsInO2

Computed at

2023-03-26 12:10:13.135946

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: agm003123796).

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 agm003123796
data_agm003123796
_cell_length_a     3.75558
_cell_length_b     6.91291
_cell_length_c     6.33362
_cell_angle_alpha  84.42499
_cell_angle_beta   107.24923
_cell_angle_gamma  89.99555
_cell_volume       156.22253
_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 0.25489 0.23743 0.73648 1.00000
  Cs2 Cs 0.98654 0.39651 0.19967 1.00000
  O1 O 0.90683 0.95480 0.03996 1.00000
  O2 O 0.61277 0.60729 0.45213 1.00000
  O3 O 0.62893 0.02668 0.48391 1.00000
  O4 O 0.33495 0.67914 0.89609 1.00000
  In1 In 0.75219 0.77973 0.73058 1.00000
  In2 In 0.48961 0.85422 0.20546 1.00000
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