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Cs2InO2

Alexandria ALEX

Alex-ID: agm003397355 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs2InO2
Alex-ID
agm003397355
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
601.48
ų
Cell a
7.5652
Å
Cell b
8.4226
Å
Cell c
10.2087
Å
α angle
90.00
°
β angle
112.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2InO2
Cs
8.00 · 40.0%
In
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-1.3950
eV/atom
Corrected total energy
-85.4951
eV
Raw total energy
-79.8768
eV

Electronic Structure

Indirect band gap
0.0183
eV
Direct band gap
0.0767
eV
DOS at Fermi level
2.4638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1451_spg14

Decomposition

CsInO Cs3InO3

Computed at

2022-02-11 12:22:31.616951

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: agm003397355).

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 agm003397355
data_agm003397355
_cell_length_a     7.56517
_cell_length_b     8.42265
_cell_length_c     10.20870
_cell_angle_alpha  90.00000
_cell_angle_beta   112.38180
_cell_angle_gamma  90.00000
_cell_volume       601.48303
_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 0.49013 0.25478 0.01964 1.00000
  Cs2 Cs 0.99013 0.24522 0.01964 1.00000
  Cs3 Cs 0.00987 0.75478 0.98036 1.00000
  Cs4 Cs 0.50987 0.74522 0.98036 1.00000
  Cs5 Cs 0.87755 0.63377 0.35088 1.00000
  Cs6 Cs 0.37755 0.86623 0.35088 1.00000
  Cs7 Cs 0.62245 0.13377 0.64912 1.00000
  Cs8 Cs 0.12245 0.36623 0.64912 1.00000
  In1 In 0.41252 0.43071 0.34308 1.00000
  In2 In 0.58748 0.56929 0.65692 1.00000
  In3 In 0.91252 0.06929 0.34308 1.00000
  In4 In 0.08748 0.93071 0.65692 1.00000
  O1 O 0.87334 0.94281 0.15745 1.00000
  O2 O 0.37334 0.55719 0.15745 1.00000
  O3 O 0.62666 0.44281 0.84255 1.00000
  O4 O 0.12666 0.05719 0.84255 1.00000
  O5 O 0.68849 0.44586 0.51518 1.00000
  O6 O 0.18849 0.05414 0.51518 1.00000
  O7 O 0.81151 0.94586 0.48482 1.00000
  O8 O 0.31151 0.55414 0.48482 1.00000
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