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NaFeCo2

Alexandria ALEX

Alex-ID: agm002863017 · Space group: I-42d (#122)

Basic Information

Formula
NaFeCo2
Alex-ID
agm002863017
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
118.76
ų
Cell a
6.7862
Å
Cell b
6.7862
Å
Cell c
5.4476
Å
α angle
51.47
°
β angle
51.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaFeCo2
Na
2.00 · 25.0%
Co
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9065
eV/atom
Formation energy
0.8822
eV/atom
Corrected total energy
-41.0009
eV
Raw total energy
-41.0009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0920
Total magnetisation
11.7659
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

FeCo Na Co

Computed at

2017-01-14 12:10:23

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: agm002863017).

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 agm002863017
data_agm002863017
_cell_length_a     6.78618
_cell_length_b     6.78618
_cell_length_c     5.44761
_cell_angle_alpha  51.47486
_cell_angle_beta   51.47486
_cell_angle_gamma  90.00000
_cell_volume       118.76092
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.66635 0.12500 0.25000 1.00000
  Co2 Co 0.08365 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.33365 0.75000 1.00000
  Co4 Co 0.87500 0.91635 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
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