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NaNi8O9

Alexandria ALEX

Alex-ID: agm008317234 · Space group: P-1 (#2)

Basic Information

Formula
NaNi8O9
Alex-ID
agm008317234
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.47
ų
Cell a
5.1911
Å
Cell b
5.1890
Å
Cell c
6.7101
Å
α angle
82.64
°
β angle
75.03
°
γ angle
80.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNi8O9
Na
1.00 · 5.6%
Ni
8.00 · 44.4%
O
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.9429
eV/atom
Corrected total energy
-109.1857
eV
Raw total energy
-85.5531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
8.0124
Total magnetisation
15.0000
μB

Additional Information

Prototype ID

AB8C9_4_spg2

Decomposition

NaNiO2 NiO

Computed at

2024-05-15 06:26:56.554851

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: agm008317234).

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 agm008317234
data_agm008317234
_cell_length_a     5.19113
_cell_length_b     5.18897
_cell_length_c     6.71013
_cell_angle_alpha  82.63839
_cell_angle_beta   75.03427
_cell_angle_gamma  80.36233
_cell_volume       171.46770
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.88952 0.77679 0.44158 1.00000
  Ni2 Ni 0.44375 0.88904 0.21998 1.00000
  Ni3 Ni 0.78201 0.55360 0.88945 1.00000
  Ni4 Ni 0.33409 0.67206 0.66642 1.00000
  Ni5 Ni 0.21799 0.44640 0.11055 1.00000
  Ni6 Ni 0.66591 0.32794 0.33358 1.00000
  Ni7 Ni 0.11048 0.22321 0.55842 1.00000
  Ni8 Ni 0.55625 0.11096 0.78002 1.00000
  O1 O 0.94101 0.88373 0.70548 1.00000
  O2 O 0.82353 0.64543 0.17768 1.00000
  O3 O 0.27816 0.55836 0.38736 1.00000
  O4 O 0.41486 0.76864 0.94061 1.00000
  O5 O 0.72184 0.44164 0.61264 1.00000
  O6 O 0.58514 0.23136 0.05939 1.00000
  O7 O 0.17647 0.35457 0.82232 1.00000
  O8 O 0.50000 0.00000 0.50000 1.00000
  O9 O 0.05899 0.11627 0.29452 1.00000
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