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Na4Ni2O5

Alexandria ALEX

Alex-ID: agm021978232 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Na4Ni2O5
Alex-ID
agm021978232
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
275.03
ų
Cell a
5.5651
Å
Cell b
5.5651
Å
Cell c
9.9733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ni2O5
Na
8.00 · 36.4%
Ni
4.00 · 18.2%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-1.2363
eV/atom
Corrected total energy
-110.4691
eV
Raw total energy
-94.7902
eV

Electronic Structure

Indirect band gap
1.0823
eV
Direct band gap
1.1282
eV
DOS at Fermi level
-0.0120
Total magnetisation
7.9820
μB

Additional Information

Prototype ID

A2B4C5_1906_spg63

Decomposition

NaNiO2 Na5NiO4

Computed at

2024-12-28 23:00:41

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: agm021978232).

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 agm021978232
data_agm021978232
_cell_length_a     5.56511
_cell_length_b     5.56511
_cell_length_c     9.97332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.07397
_cell_volume       275.03123
_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 0.37706 0.00224 0.75000 1.00000
  Na2 Na 0.00224 0.37706 0.75000 1.00000
  Na3 Na 0.66342 0.33658 0.50000 1.00000
  Na4 Na 0.66342 0.33658 0.00000 1.00000
  Na5 Na 0.33658 0.66342 0.50000 1.00000
  Na6 Na 0.62294 0.99776 0.25000 1.00000
  Na7 Na 0.33658 0.66342 0.00000 1.00000
  Na8 Na 0.99776 0.62294 0.25000 1.00000
  Ni1 Ni 0.75828 0.75828 0.75000 1.00000
  Ni2 Ni 0.24172 0.24172 0.25000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00160 0.27004 0.10814 1.00000
  O2 O 0.27004 0.00160 0.39186 1.00000
  O3 O 0.72996 0.99840 0.89186 1.00000
  O4 O 0.72996 0.99840 0.60814 1.00000
  O5 O 0.44401 0.44401 0.75000 1.00000
  O6 O 0.55599 0.55599 0.25000 1.00000
  O7 O 0.99840 0.72996 0.89186 1.00000
  O8 O 0.27004 0.00160 0.10814 1.00000
  O9 O 0.99840 0.72996 0.60814 1.00000
  O10 O 0.00160 0.27004 0.39186 1.00000
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