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CsInO2

Alexandria ALEX

Alex-ID: agm003123799 · Space group: Pmmn (#59)

Basic Information

Formula
CsInO2
Alex-ID
agm003123799
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
158.67
ų
Cell a
4.4750
Å
Cell b
11.0260
Å
Cell c
3.3765
Å
α angle
72.25
°
β angle
90.00
°
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
0.0735
eV/atom
Formation energy
-1.7420
eV/atom
Corrected total energy
-41.0210
eV
Raw total energy
-38.2119
eV

Electronic Structure

Indirect band gap
1.6613
eV
Direct band gap
1.6613
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_130_spg59

Decomposition

CsInO2

Computed at

2015-07-13 12:15:39

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: agm003123799).

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 agm003123799
data_agm003123799
_cell_length_a     4.47497
_cell_length_b     11.02599
_cell_length_c     3.37655
_cell_angle_alpha  72.24827
_cell_angle_beta   89.99959
_cell_angle_gamma  90.00154
_cell_volume       158.66971
_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 0.26891 0.48001 0.36084 1.00000
  Cs2 Cs 0.76896 0.15394 0.19164 1.00000
  O1 O 0.76883 0.86940 0.47381 1.00000
  O2 O 0.26882 0.76456 0.07821 1.00000
  O3 O 0.26883 0.04578 0.79824 1.00000
  O4 O 0.76880 0.58817 0.75379 1.00000
  In1 In 0.26885 0.90657 0.43675 1.00000
  In2 In 0.76883 0.72738 0.11520 1.00000
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