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Na4Fe2CoNiO8

Alexandria ALEX

Alex-ID: agm010349435 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Na4Fe2CoNiO8
Alex-ID
agm010349435
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.49
ų
Cell a
5.6557
Å
Cell b
5.6557
Å
Cell c
10.5159
Å
α angle
81.22
°
β angle
98.78
°
γ angle
149.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Fe2CoNiO8
Na
4.00 · 25.0%
Fe
2.00 · 12.5%
Co
1.00 · 6.3%
Ni
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.6438
eV/atom
Corrected total energy
-101.0763
eV
Raw total energy
-85.9540
eV

Electronic Structure

Indirect band gap
0.1864
eV
Direct band gap
0.4386
eV
DOS at Fermi level
0.6415
Total magnetisation
13.0105
μB

Additional Information

Prototype ID

ABC2D4E8_3_spg8

Decomposition

Na3FeCoNiO6 NaFeO2

Computed at

2025-02-06 07:07:46

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: agm010349435).

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 agm010349435
data_agm010349435
_cell_length_a     5.65569
_cell_length_b     5.65569
_cell_length_c     10.51594
_cell_angle_alpha  81.21803
_cell_angle_beta   98.78197
_cell_angle_gamma  149.11423
_cell_volume       170.48920
_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 0.99856 0.00144 0.99842 1.00000
  Na2 Na 0.49591 0.50409 0.74740 1.00000
  Na3 Na 0.00361 0.99639 0.50345 1.00000
  Na4 Na 0.50169 0.49831 0.25220 1.00000
  Fe1 Fe 0.75109 0.24891 0.12307 1.00000
  Fe2 Fe 0.24722 0.75278 0.86648 1.00000
  Co1 Co 0.25252 0.74748 0.37697 1.00000
  Ni1 Ni 0.74676 0.25324 0.62459 1.00000
  O1 O 0.85219 0.14781 0.81189 1.00000
  O2 O 0.34731 0.65269 0.53957 1.00000
  O3 O 0.84549 0.15451 0.31638 1.00000
  O4 O 0.35446 0.64554 0.06638 1.00000
  O5 O 0.65654 0.34346 0.42994 1.00000
  O6 O 0.15438 0.84562 0.20276 1.00000
  O7 O 0.64864 0.35136 0.94709 1.00000
  O8 O 0.14307 0.85693 0.69342 1.00000
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