Navigation

HEAS Data Platform · Materials Science Database

NaIrO3

Alexandria ALEX

Alex-ID: agm090224282 · Space group: C2/m (#12)

Basic Information

Formula
NaIrO3
Alex-ID
agm090224282
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.45
ų
Cell a
5.3529
Å
Cell b
5.3529
Å
Cell c
6.0759
Å
α angle
76.72
°
β angle
103.28
°
γ angle
61.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIrO3
Na
2.00 · 20.0%
Ir
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.4501
eV/atom
Corrected total energy
-64.6103
eV
Raw total energy
-60.3965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
6.2475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_51_spg2

Decomposition

NaIrO3

Computed at

2025-03-22 08:03:51

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: agm090224282).

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 agm090224282
data_agm090224282
_cell_length_a     5.35286
_cell_length_b     5.35286
_cell_length_c     6.07586
_cell_angle_alpha  76.72185
_cell_angle_beta   103.27815
_cell_angle_gamma  61.92669
_cell_volume       137.45338
_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 0.68990 0.31010 0.37080 1.00000
  Na2 Na 0.31010 0.68990 0.62920 1.00000
  Ir1 Ir 0.16931 0.16931 0.00000 1.00000
  Ir2 Ir 0.83069 0.83069 0.00000 1.00000
  O1 O 0.59006 0.79713 0.19421 1.00000
  O2 O 0.40994 0.20287 0.80579 1.00000
  O3 O 0.79713 0.59006 0.80579 1.00000
  O4 O 0.20287 0.40994 0.19421 1.00000
  O5 O 0.99646 0.00354 0.20447 1.00000
  O6 O 0.00354 0.99646 0.79553 1.00000
Get direct link