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KNpIrO6

Alexandria ALEX

Alex-ID: agm005069321 · Space group: Imma (#74)

Basic Information

Formula
KNpIrO6
Alex-ID
agm005069321
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
299.15
ų
Cell a
7.2420
Å
Cell b
7.8358
Å
Cell c
7.5002
Å
α angle
121.49
°
β angle
118.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNpIrO6
K
2.00 · 11.1%
Np
2.00 · 11.1%
Ir
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-2.3099
eV/atom
Corrected total energy
-146.8852
eV
Raw total energy
-138.4577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
13.2629
Total magnetisation
1.1771
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

KNpO4 IrO2

Computed at

2022-08-09 13:10:13.790766

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: agm005069321).

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 agm005069321
data_agm005069321
_cell_length_a     7.24198
_cell_length_b     7.83579
_cell_length_c     7.50015
_cell_angle_alpha  121.49174
_cell_angle_beta   118.86770
_cell_angle_gamma  90.00000
_cell_volume       299.15113
_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 0.90197 0.65197 0.80393 1.00000
  K2 K 0.09803 0.34803 0.19607 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.42327 0.67327 0.84653 1.00000
  O2 O 0.81134 0.06134 0.62269 1.00000
  O3 O 0.82260 0.05490 0.24551 1.00000
  O4 O 0.42290 0.69061 0.24551 1.00000
  O5 O 0.42290 0.05490 0.24551 1.00000
  O6 O 0.82260 0.69061 0.24551 1.00000
  O7 O 0.57673 0.32673 0.15347 1.00000
  O8 O 0.18866 0.93866 0.37731 1.00000
  O9 O 0.17740 0.94510 0.75449 1.00000
  O10 O 0.57710 0.30939 0.75449 1.00000
  O11 O 0.57710 0.94510 0.75449 1.00000
  O12 O 0.17740 0.30939 0.75449 1.00000
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