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Na3Fe2NiO6

Alexandria ALEX

Alex-ID: agm010958897 · Space group: C2/m (#12)

Basic Information

Formula
Na3Fe2NiO6
Alex-ID
agm010958897
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.41
ų
Cell a
8.1279
Å
Cell b
8.1279
Å
Cell c
5.6870
Å
α angle
70.64
°
β angle
109.36
°
γ angle
158.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Fe2NiO6
Na
3.00 · 25.0%
Fe
2.00 · 16.7%
Ni
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1476
eV/atom
Formation energy
-1.5356
eV/atom
Corrected total energy
-74.8427
eV
Raw total energy
-62.9989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0730
eV
DOS at Fermi level
2.5407
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C3D6_89_spg12

Decomposition

NaNiO2 NaFeO2

Computed at

2024-12-06 00:01:51

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: agm010958897).

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 agm010958897
data_agm010958897
_cell_length_a     8.12792
_cell_length_b     8.12792
_cell_length_c     5.68696
_cell_angle_alpha  70.64313
_cell_angle_beta   109.35687
_cell_angle_gamma  158.88688
_cell_volume       127.40646
_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 0.33312 0.66688 0.49955 1.00000
  Na2 Na 0.66688 0.33312 0.50045 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.16439 0.83561 0.00140 1.00000
  Fe2 Fe 0.83561 0.16439 0.99860 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.73969 0.26031 0.19333 1.00000
  O2 O 0.07889 0.92111 0.19906 1.00000
  O3 O 0.40545 0.59455 0.20253 1.00000
  O4 O 0.59455 0.40545 0.79747 1.00000
  O5 O 0.92111 0.07889 0.80094 1.00000
  O6 O 0.26031 0.73969 0.80667 1.00000
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