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K2Nd(IrO4)3

Alexandria ALEX

Alex-ID: agm004493413 · Space group: R-3m (#166)

Basic Information

Formula
K2Nd(IrO4)3
Alex-ID
agm004493413
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.12
ų
Cell a
6.7944
Å
Cell b
6.7944
Å
Cell c
6.7944
Å
α angle
66.12
°
β angle
66.12
°
γ angle
66.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Nd(IrO4)3
K
2.00 · 11.1%
Nd
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-1.6024
eV/atom
Corrected total energy
-121.9011
eV
Raw total energy
-113.4736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
12.3776
Total magnetisation
2.7008
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

K(IrO3)2 KIrO3 KO4 NdO2

Computed at

2022-06-20 17:23:22.899335

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: agm004493413).

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 agm004493413
data_agm004493413
_cell_length_a     6.79439
_cell_length_b     6.79439
_cell_length_c     6.79439
_cell_angle_alpha  66.11742
_cell_angle_beta   66.11742
_cell_angle_gamma  66.11742
_cell_volume       251.11582
_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 0.60088 0.60088 0.60088 1.00000
  K2 K 0.39912 0.39912 0.39912 1.00000
  Nd1 Nd 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 0.27125 0.27125 0.88420 1.00000
  O2 O 0.86210 0.86210 0.43036 1.00000
  O3 O 0.43036 0.86210 0.86210 1.00000
  O4 O 0.88420 0.27125 0.27125 1.00000
  O5 O 0.86210 0.43036 0.86210 1.00000
  O6 O 0.27125 0.88420 0.27125 1.00000
  O7 O 0.72875 0.72875 0.11580 1.00000
  O8 O 0.13790 0.13790 0.56964 1.00000
  O9 O 0.56964 0.13790 0.13790 1.00000
  O10 O 0.11580 0.72875 0.72875 1.00000
  O11 O 0.13790 0.56964 0.13790 1.00000
  O12 O 0.72875 0.11580 0.72875 1.00000
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