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Na2CoO3

Alexandria ALEX

Alex-ID: agm005254634 · Space group: C2/m (#12)

Basic Information

Formula
Na2CoO3
Alex-ID
agm005254634
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.21
ų
Cell a
5.8023
Å
Cell b
5.8023
Å
Cell c
6.2063
Å
α angle
73.29
°
β angle
73.29
°
γ angle
61.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CoO3
Na
4.00 · 33.3%
Co
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-1.4423
eV/atom
Corrected total energy
-66.5808
eV
Raw total energy
-58.6191
eV

Electronic Structure

Indirect band gap
0.5698
eV
Direct band gap
0.6336
eV
DOS at Fermi level
-0.1895
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_4492_spg12

Decomposition

NaCoO2 Na4CoO4 Na3O4

Computed at

2023-05-09 23:14:44.126837

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: agm005254634).

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 agm005254634
data_agm005254634
_cell_length_a     5.80234
_cell_length_b     5.80234
_cell_length_c     6.20626
_cell_angle_alpha  73.29229
_cell_angle_beta   73.29229
_cell_angle_gamma  61.60538
_cell_volume       173.20753
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.64585 0.64585 0.77724 1.00000
  Na4 Na 0.35415 0.35415 0.22276 1.00000
  Co1 Co 0.66158 0.66158 0.26199 1.00000
  Co2 Co 0.33842 0.33842 0.73801 1.00000
  O1 O 0.79324 0.79324 0.37675 1.00000
  O2 O 0.20676 0.20676 0.62325 1.00000
  O3 O 0.35895 0.80522 0.18921 1.00000
  O4 O 0.80522 0.35895 0.18921 1.00000
  O5 O 0.19478 0.64105 0.81079 1.00000
  O6 O 0.64105 0.19478 0.81079 1.00000
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