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Na2BiIrO4

Alexandria ALEX

Alex-ID: agm004764751 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
Na2BiIrO4
Alex-ID
agm004764751
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
117.00
ų
Cell a
5.3526
Å
Cell b
5.3526
Å
Cell c
5.3526
Å
α angle
103.18
°
β angle
112.70
°
γ angle
112.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BiIrO4
Na
2.00 · 25.0%
Bi
1.00 · 12.5%
Ir
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
-1.4013
eV/atom
Corrected total energy
-46.4229
eV
Raw total energy
-43.6138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
5.6927
Total magnetisation
2.0125
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Bi2Ir2O7 NaBiO2 Na2IrO3 Ir

Computed at

2022-07-18 22:21:15.702847

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: agm004764751).

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 agm004764751
data_agm004764751
_cell_length_a     5.35261
_cell_length_b     5.35261
_cell_length_c     5.35261
_cell_angle_alpha  103.18261
_cell_angle_beta   112.70411
_cell_angle_gamma  112.70411
_cell_volume       117.00173
_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 0.50000 0.75000 0.25000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.25000 0.75000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  O1 O 0.54049 0.22684 0.32489 1.00000
  O2 O 0.09805 0.31365 0.77316 1.00000
  O3 O 0.90195 0.67511 0.21560 1.00000
  O4 O 0.45951 0.78440 0.68635 1.00000
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