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NaFeCoO3

Alexandria ALEX

Alex-ID: agm005042736 · Space group: Cmcm (#63)

Basic Information

Formula
NaFeCoO3
Alex-ID
agm005042736
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
154.96
ų
Cell a
5.4124
Å
Cell b
5.4308
Å
Cell c
5.9300
Å
α angle
117.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeCoO3
Na
2.00 · 16.7%
Fe
2.00 · 16.7%
Co
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-1.5898
eV/atom
Corrected total energy
-82.6374
eV
Raw total energy
-69.2096
eV

Electronic Structure

Indirect band gap
1.3914
eV
Direct band gap
1.3914
eV
DOS at Fermi level
-0.0001
Total magnetisation
15.9919
μB

Additional Information

Prototype ID

ABCD3_391_spg63

Decomposition

NaFeO2 CoO

Computed at

2022-07-09 13:05:31.813875

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: agm005042736).

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 agm005042736
data_agm005042736
_cell_length_a     5.41235
_cell_length_b     5.43082
_cell_length_c     5.92999
_cell_angle_alpha  117.25240
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.95536
_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 0.75000 0.25236 0.50471 1.00000
  Na2 Na 0.25000 0.74764 0.49529 1.00000
  Fe1 Fe 0.25000 0.06632 0.13265 1.00000
  Fe2 Fe 0.75000 0.93368 0.86735 1.00000
  Co1 Co 0.25000 0.42990 0.85980 1.00000
  Co2 Co 0.75000 0.57010 0.14020 1.00000
  O1 O 0.25000 0.24327 0.48655 1.00000
  O2 O 0.00000 0.24312 1.00000 1.00000
  O3 O 0.50000 0.75688 0.00000 1.00000
  O4 O 0.50000 0.24312 1.00000 1.00000
  O5 O 0.00000 0.75688 0.00000 1.00000
  O6 O 0.75000 0.75673 0.51345 1.00000
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