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NaNi3O4

Alexandria ALEX

Alex-ID: agm005252178 · Space group: P-1 (#2)

Basic Information

Formula
NaNi3O4
Alex-ID
agm005252178
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.03
ų
Cell a
3.0038
Å
Cell b
5.2161
Å
Cell c
10.0018
Å
α angle
86.31
°
β angle
82.47
°
γ angle
89.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNi3O4
Na
2.00 · 12.5%
Ni
6.00 · 37.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.0205
eV/atom
Corrected total energy
-93.3344
eV
Raw total energy
-74.7321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.1689
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB3C4_275_spg2

Decomposition

NaNiO2 NiO

Computed at

2023-05-07 09:20:50.539540

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: agm005252178).

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 agm005252178
data_agm005252178
_cell_length_a     3.00375
_cell_length_b     5.21606
_cell_length_c     10.00180
_cell_angle_alpha  86.30822
_cell_angle_beta   82.47163
_cell_angle_gamma  89.12567
_cell_volume       155.02901
_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 0.85688 0.62053 0.24976 1.00000
  Na2 Na 0.14312 0.37947 0.75024 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.63352 0.87728 0.74819 1.00000
  Ni3 Ni 0.24906 0.74924 0.49617 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.75094 0.25076 0.50383 1.00000
  Ni6 Ni 0.36648 0.12272 0.25181 1.00000
  O1 O 0.80824 0.95824 0.37822 1.00000
  O2 O 0.40797 0.83555 0.10900 1.00000
  O3 O 0.05864 0.71211 0.88577 1.00000
  O4 O 0.69846 0.58852 0.60927 1.00000
  O5 O 0.30154 0.41148 0.39073 1.00000
  O6 O 0.59203 0.16445 0.89100 1.00000
  O7 O 0.94136 0.28789 0.11423 1.00000
  O8 O 0.19176 0.04176 0.62178 1.00000
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