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Cs4IrO4

Alexandria ALEX

Alex-ID: agm003596348 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Cs4IrO4
Alex-ID
agm003596348
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
307.85
ų
Cell a
6.8723
Å
Cell b
6.8723
Å
Cell c
8.1303
Å
α angle
115.00
°
β angle
115.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4IrO4
Cs
4.00 · 44.4%
Ir
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-1.2724
eV/atom
Corrected total energy
-43.5711
eV
Raw total energy
-40.7619
eV

Electronic Structure

Indirect band gap
0.2396
eV
Direct band gap
0.2396
eV
DOS at Fermi level
3.6671
Total magnetisation
1.0301
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

Cs4IrO4

Computed at

2022-04-05 04:23:07.952472

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: agm003596348).

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 agm003596348
data_agm003596348
_cell_length_a     6.87232
_cell_length_b     6.87232
_cell_length_c     8.13033
_cell_angle_alpha  115.00105
_cell_angle_beta   115.00105
_cell_angle_gamma  90.00000
_cell_volume       307.84970
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.28741 0.28741 0.57483 1.00000
  Cs4 Cs 0.71259 0.71259 0.42517 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75371 0.75371 0.78524 1.00000
  O2 O 0.24629 0.96846 0.21476 1.00000
  O3 O 0.03154 0.03154 0.78524 1.00000
  O4 O 0.96846 0.24629 0.21476 1.00000
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