Navigation

HEAS Data Platform · Materials Science Database

Na2NiO3

Alexandria ALEX

Alex-ID: agm003210550 · Space group: C2/m (#12)

Basic Information

Formula
Na2NiO3
Alex-ID
agm003210550
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.71
ų
Cell a
5.2421
Å
Cell b
5.2421
Å
Cell c
5.6248
Å
α angle
80.75
°
β angle
99.25
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NiO3
Na
4.00 · 33.3%
Ni
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-1.2054
eV/atom
Corrected total energy
-61.0581
eV
Raw total energy
-52.5163
eV

Electronic Structure

Indirect band gap
0.6008
eV
Direct band gap
0.8282
eV
DOS at Fermi level
-0.2060
Total magnetisation
-0.0267
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

NaNiO2 Na3O4 Na5NiO4

Computed at

2021-12-04 09:48:08.560122

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: agm003210550).

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 agm003210550
data_agm003210550
_cell_length_a     5.24210
_cell_length_b     5.24210
_cell_length_c     5.62478
_cell_angle_alpha  80.75069
_cell_angle_beta   99.24931
_cell_angle_gamma  59.97244
_cell_volume       126.71284
_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 0.15767 0.15767 0.50000 1.00000
  Na2 Na 0.84233 0.84233 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66687 0.66687 0.00000 1.00000
  Ni2 Ni 0.33313 0.33313 0.00000 1.00000
  O1 O 0.30803 0.69197 0.80089 1.00000
  O2 O 0.06724 0.55479 0.19755 1.00000
  O3 O 0.44521 0.93276 0.19755 1.00000
  O4 O 0.93276 0.44521 0.80245 1.00000
  O5 O 0.55479 0.06724 0.80245 1.00000
  O6 O 0.69197 0.30803 0.19911 1.00000
Get direct link