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Cs2IrO3

Alexandria ALEX

Alex-ID: agm005698988 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cs2IrO3
Alex-ID
agm005698988
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
348.95
ų
Cell a
6.9289
Å
Cell b
6.9289
Å
Cell c
8.3927
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2IrO3
Cs
4.00 · 33.3%
Ir
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-1.4487
eV/atom
Corrected total energy
-68.2815
eV
Raw total energy
-64.0678
eV

Electronic Structure

Indirect band gap
0.0188
eV
Direct band gap
0.0188
eV
DOS at Fermi level
12.8366
Total magnetisation
2.0054
μB

Additional Information

Prototype ID

AB2C3_153_spg164

Decomposition

CsIrO3 Cs3IrO4 Ir

Computed at

2023-08-24 01:37:42.713429

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: agm005698988).

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 agm005698988
data_agm005698988
_cell_length_a     6.92890
_cell_length_b     6.92889
_cell_length_c     8.39267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  120.00035
_cell_volume       348.94512
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.33333 0.66667 0.75083 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.66667 0.33333 0.24917 1.00000
  Ir1 Ir 0.66667 0.33333 0.75025 1.00000
  Ir2 Ir 0.33333 0.66667 0.24975 1.00000
  O1 O 0.81800 0.18200 0.75025 1.00000
  O2 O 0.36399 0.18200 0.75025 1.00000
  O3 O 0.81800 0.63601 0.75025 1.00000
  O4 O 0.18200 0.81800 0.24975 1.00000
  O5 O 0.18200 0.36399 0.24975 1.00000
  O6 O 0.63601 0.81800 0.24975 1.00000
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