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NaIrO3

Alexandria ALEX

Alex-ID: agm077955899 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
NaIrO3
Alex-ID
agm077955899
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
262.89
ų
Cell a
7.1906
Å
Cell b
7.1906
Å
Cell c
7.1906
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIrO3
Na
4.00 · 20.0%
Ir
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.4543
eV/atom
Corrected total energy
-129.3054
eV
Raw total energy
-120.8779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3282
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

NaIrO3

Computed at

2025-01-09 20:25:35

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: agm077955899).

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 agm077955899
data_agm077955899
_cell_length_a     7.19056
_cell_length_b     7.19056
_cell_length_c     7.19056
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       262.88916
_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
  Na1 Na 0.12500 0.12500 0.12500 1.00000
  Na2 Na 0.62500 0.12500 0.12500 1.00000
  Na3 Na 0.12500 0.12500 0.62500 1.00000
  Na4 Na 0.12500 0.62500 0.12500 1.00000
  Ir1 Ir 0.62500 0.62500 0.62500 1.00000
  Ir2 Ir 0.12500 0.62500 0.62500 1.00000
  Ir3 Ir 0.62500 0.62500 0.12500 1.00000
  Ir4 Ir 0.62500 0.12500 0.62500 1.00000
  O1 O 0.70321 0.70321 0.29679 1.00000
  O2 O 0.95321 0.95321 0.54679 1.00000
  O3 O 0.29679 0.29679 0.70321 1.00000
  O4 O 0.54679 0.54679 0.95321 1.00000
  O5 O 0.29679 0.70321 0.70321 1.00000
  O6 O 0.54679 0.95321 0.95321 1.00000
  O7 O 0.70321 0.29679 0.29679 1.00000
  O8 O 0.95321 0.54679 0.54679 1.00000
  O9 O 0.70321 0.29679 0.70321 1.00000
  O10 O 0.95321 0.54679 0.95321 1.00000
  O11 O 0.29679 0.70321 0.29679 1.00000
  O12 O 0.54679 0.95321 0.54679 1.00000
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