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K2Tb(IrO4)3

Alexandria ALEX

Alex-ID: agm004493432 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Tb(IrO4)3
Alex-ID
agm004493432
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
293.31
ų
Cell a
7.6240
Å
Cell b
7.6240
Å
Cell c
7.6240
Å
α angle
57.22
°
β angle
57.22
°
γ angle
57.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tb(IrO4)3
K
2.00 · 11.1%
Tb
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-1.6390
eV/atom
Corrected total energy
-122.4199
eV
Raw total energy
-113.9924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
9.5569
Total magnetisation
4.4614
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

KIrO3 Tb6IrO12 K(IrO3)2 KO4

Computed at

2022-06-20 18:40:48.589583

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: agm004493432).

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 agm004493432
data_agm004493432
_cell_length_a     7.62400
_cell_length_b     7.62400
_cell_length_c     7.62400
_cell_angle_alpha  57.22347
_cell_angle_beta   57.22347
_cell_angle_gamma  57.22347
_cell_volume       293.31424
_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 0.60321 0.60321 0.60321 1.00000
  K2 K 0.39679 0.39679 0.39679 1.00000
  Tb1 Tb 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 0.31256 0.31256 0.91290 1.00000
  O2 O 0.92510 0.92510 0.35681 1.00000
  O3 O 0.35681 0.92510 0.92510 1.00000
  O4 O 0.91290 0.31256 0.31256 1.00000
  O5 O 0.92510 0.35681 0.92510 1.00000
  O6 O 0.31256 0.91290 0.31256 1.00000
  O7 O 0.68744 0.68744 0.08710 1.00000
  O8 O 0.07490 0.07490 0.64319 1.00000
  O9 O 0.64319 0.07490 0.07490 1.00000
  O10 O 0.08710 0.68744 0.68744 1.00000
  O11 O 0.07490 0.64319 0.07490 1.00000
  O12 O 0.68744 0.08710 0.68744 1.00000
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