Navigation

HEAS Data Platform · Materials Science Database

Na3FeCoNiO6

Alexandria ALEX

Alex-ID: agm010956964 · Space group: C2 (#5)

Basic Information

Formula
Na3FeCoNiO6
Alex-ID
agm010956964
Elements
5
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
125.77
ų
Cell a
5.2192
Å
Cell b
5.2192
Å
Cell c
5.6108
Å
α angle
81.03
°
β angle
98.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3FeCoNiO6
Na
3.00 · 25.0%
Fe
1.00 · 8.3%
Co
1.00 · 8.3%
Ni
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5798
eV/atom
Corrected total energy
-74.0144
eV
Raw total energy
-63.0296
eV

Electronic Structure

Indirect band gap
0.9832
eV
Direct band gap
1.0200
eV
DOS at Fermi level
-0.0250
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3E6_10_spg5

Decomposition

NaNiO2 NaCoO2 NaFeO2

Computed at

2024-12-04 05:30:01

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: agm010956964).

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 agm010956964
data_agm010956964
_cell_length_a     5.21922
_cell_length_b     5.21922
_cell_length_c     5.61081
_cell_angle_alpha  81.03381
_cell_angle_beta   98.96619
_cell_angle_gamma  59.99994
_cell_volume       125.76895
_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 0.83682 0.83682 0.50000 1.00000
  Na2 Na 0.49836 0.49836 0.50000 1.00000
  Na3 Na 0.16371 0.16371 0.50000 1.00000
  Fe1 Fe 0.66674 0.66674 0.00000 1.00000
  Co1 Co 0.33325 0.33325 0.00000 1.00000
  Ni1 Ni 0.00024 0.00024 0.00000 1.00000
  O1 O 0.27524 0.70851 0.80223 1.00000
  O2 O 0.95100 0.40664 0.80195 1.00000
  O3 O 0.57626 0.08296 0.80450 1.00000
  O4 O 0.40664 0.95100 0.19805 1.00000
  O5 O 0.08296 0.57626 0.19550 1.00000
  O6 O 0.70851 0.27524 0.19777 1.00000
Get direct link