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K2Cr(IrO4)3

Alexandria ALEX

Alex-ID: agm004493409 · Space group: R-3m (#166)

Basic Information

Formula
K2Cr(IrO4)3
Alex-ID
agm004493409
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.34
ų
Cell a
7.1645
Å
Cell b
7.1645
Å
Cell c
7.1645
Å
α angle
60.39
°
β angle
60.39
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cr(IrO4)3
K
2.00 · 11.1%
Cr
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-1.4414
eV/atom
Corrected total energy
-123.8541
eV
Raw total energy
-113.4136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5843
Total magnetisation
-1.1265
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cr(IrO3)2 K(IrO3)2 K2CrO4 KO12

Computed at

2022-06-20 17:09:48.981315

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: agm004493409).

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 agm004493409
data_agm004493409
_cell_length_a     7.16447
_cell_length_b     7.16447
_cell_length_c     7.16447
_cell_angle_alpha  60.39159
_cell_angle_beta   60.39159
_cell_angle_gamma  60.39159
_cell_volume       262.34080
_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
  K1 K 0.62420 0.62420 0.62420 1.00000
  K2 K 0.37580 0.37580 0.37580 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.32314 0.32314 0.92659 1.00000
  O2 O 0.93437 0.93437 0.31875 1.00000
  O3 O 0.31875 0.93437 0.93437 1.00000
  O4 O 0.92659 0.32314 0.32314 1.00000
  O5 O 0.93437 0.31875 0.93437 1.00000
  O6 O 0.32314 0.92659 0.32314 1.00000
  O7 O 0.67686 0.67686 0.07341 1.00000
  O8 O 0.06563 0.06563 0.68125 1.00000
  O9 O 0.68125 0.06563 0.06563 1.00000
  O10 O 0.07341 0.67686 0.67686 1.00000
  O11 O 0.06563 0.68125 0.06563 1.00000
  O12 O 0.67686 0.07341 0.67686 1.00000
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