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K2Ho(IrO4)3

Alexandria ALEX

Alex-ID: agm004493429 · Space group: R-3m (#166)

Basic Information

Formula
K2Ho(IrO4)3
Alex-ID
agm004493429
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.12
ų
Cell a
7.5942
Å
Cell b
7.5942
Å
Cell c
7.5942
Å
α angle
57.39
°
β angle
57.39
°
γ angle
57.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ho(IrO4)3
K
2.00 · 11.1%
Ho
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-1.6478
eV/atom
Corrected total energy
-122.5242
eV
Raw total energy
-114.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
9.6797
Total magnetisation
4.4505
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

K2HoIrO6 Ho6IrO12 K(IrO3)2 KO4

Computed at

2022-06-20 18:14:31.978166

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: agm004493429).

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 agm004493429
data_agm004493429
_cell_length_a     7.59417
_cell_length_b     7.59417
_cell_length_c     7.59417
_cell_angle_alpha  57.39405
_cell_angle_beta   57.39405
_cell_angle_gamma  57.39405
_cell_volume       291.11730
_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 0.60440 0.60440 0.60440 1.00000
  K2 K 0.39560 0.39560 0.39560 1.00000
  Ho1 Ho 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 0.31338 0.31338 0.91375 1.00000
  O2 O 0.92637 0.92637 0.35322 1.00000
  O3 O 0.35322 0.92637 0.92637 1.00000
  O4 O 0.91375 0.31338 0.31338 1.00000
  O5 O 0.92637 0.35322 0.92637 1.00000
  O6 O 0.31338 0.91375 0.31338 1.00000
  O7 O 0.68662 0.68662 0.08625 1.00000
  O8 O 0.07363 0.07363 0.64678 1.00000
  O9 O 0.64678 0.07363 0.07363 1.00000
  O10 O 0.08625 0.68662 0.68662 1.00000
  O11 O 0.07363 0.64678 0.07363 1.00000
  O12 O 0.68662 0.08625 0.68662 1.00000
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