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CsIrO3

Alexandria ALEX

Alex-ID: agm002302756 · Space group: R-3 (#148)

Basic Information

Formula
CsIrO3
Alex-ID
agm002302756
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
199.51
ų
Cell a
5.4857
Å
Cell b
5.4869
Å
Cell c
8.2832
Å
α angle
70.67
°
β angle
70.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIrO3
Cs
2.00 · 20.0%
Ir
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-1.4364
eV/atom
Corrected total energy
-63.5479
eV
Raw total energy
-59.3342
eV

Electronic Structure

Indirect band gap
0.0579
eV
Direct band gap
0.1170
eV
DOS at Fermi level
7.5053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

CsIrO3

Computed at

2019-01-09 03:39:51

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: agm002302756).

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 agm002302756
data_agm002302756
_cell_length_a     5.48570
_cell_length_b     5.48693
_cell_length_c     8.28315
_cell_angle_alpha  70.66699
_cell_angle_beta   70.66600
_cell_angle_gamma  59.99528
_cell_volume       199.50865
_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 0.88298 0.88300 0.35151 1.00000
  Cs2 Cs 0.11702 0.11700 0.64849 1.00000
  Ir1 Ir 0.66652 0.66657 0.00034 1.00000
  Ir2 Ir 0.33348 0.33343 0.99966 1.00000
  O1 O 0.36100 0.54278 0.14349 1.00000
  O2 O 0.95267 0.36104 0.14348 1.00000
  O3 O 0.54291 0.95266 0.14348 1.00000
  O4 O 0.45709 0.04734 0.85652 1.00000
  O5 O 0.04733 0.63896 0.85652 1.00000
  O6 O 0.63900 0.45722 0.85651 1.00000
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