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KNp2IrO8

Alexandria ALEX

Alex-ID: agm004902292 · Space group: C2/m (#12)

Basic Information

Formula
KNp2IrO8
Alex-ID
agm004902292
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.32
ų
Cell a
4.9818
Å
Cell b
4.9798
Å
Cell c
7.0044
Å
α angle
87.78
°
β angle
87.80
°
γ angle
87.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp2IrO8
K
1.00 · 8.3%
Np
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-2.5523
eV/atom
Corrected total energy
-106.1374
eV
Raw total energy
-100.5191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
7.7430
Total magnetisation
1.9788
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

K2Np2O7 NpO3 Ir IrO2

Computed at

2023-01-03 13:38:32.579984

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: agm004902292).

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 agm004902292
data_agm004902292
_cell_length_a     4.98178
_cell_length_b     4.97979
_cell_length_c     7.00444
_cell_angle_alpha  87.78209
_cell_angle_beta   87.79609
_cell_angle_gamma  87.24727
_cell_volume       173.32044
_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 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.48543 0.48546 0.75765 1.00000
  Np2 Np 0.51457 0.51454 0.24235 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20756 0.78306 0.19950 1.00000
  O2 O 0.71005 0.71055 0.01193 1.00000
  O3 O 0.78363 0.20805 0.19940 1.00000
  O4 O 0.79244 0.21694 0.80050 1.00000
  O5 O 0.28995 0.28945 0.98807 1.00000
  O6 O 0.21637 0.79195 0.80060 1.00000
  O7 O 0.66199 0.66293 0.52952 1.00000
  O8 O 0.33801 0.33707 0.47048 1.00000
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