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Na(CoO2)3

Alexandria ALEX

Alex-ID: agm005264444 · Space group: R32 (#155)

Basic Information

Formula
Na(CoO2)3
Alex-ID
agm005264444
Elements
3
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
228.18
ų
Cell a
9.5877
Å
Cell b
9.5877
Å
Cell c
9.5877
Å
α angle
32.65
°
β angle
32.65
°
γ angle
32.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(CoO2)3
Na
2.00 · 10.0%
Co
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2892
eV/atom
Formation energy
-1.1105
eV/atom
Corrected total energy
-127.0883
eV
Raw total energy
-107.4169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5474
Total magnetisation
15.9986
μB

Additional Information

Prototype ID

AB3C6_1523_spg155

Decomposition

Na(CoO2)2 Co3O4 NaO4

Computed at

2023-05-08 14:09:47.821827

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: agm005264444).

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 agm005264444
data_agm005264444
_cell_length_a     9.58772
_cell_length_b     9.58772
_cell_length_c     9.58772
_cell_angle_alpha  32.65156
_cell_angle_beta   32.65156
_cell_angle_gamma  32.65156
_cell_volume       228.18062
_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 0.83039 0.83039 0.83039 1.00000
  Na2 Na 0.16961 0.16961 0.16961 1.00000
  Co1 Co 0.91324 0.60405 0.29198 1.00000
  Co2 Co 0.70802 0.39595 0.08676 1.00000
  Co3 Co 0.60405 0.29198 0.91324 1.00000
  Co4 Co 0.29198 0.91324 0.60405 1.00000
  Co5 Co 0.39595 0.08676 0.70802 1.00000
  Co6 Co 0.08676 0.70802 0.39595 1.00000
  O1 O 0.97407 0.97407 0.97407 1.00000
  O2 O 0.36090 0.36090 0.36090 1.00000
  O3 O 0.20610 0.55570 0.95803 1.00000
  O4 O 0.04197 0.44430 0.79390 1.00000
  O5 O 0.47710 0.47710 0.47710 1.00000
  O6 O 0.52290 0.52290 0.52290 1.00000
  O7 O 0.95803 0.20610 0.55570 1.00000
  O8 O 0.79390 0.04197 0.44430 1.00000
  O9 O 0.63910 0.63910 0.63910 1.00000
  O10 O 0.02593 0.02593 0.02593 1.00000
  O11 O 0.55570 0.95803 0.20610 1.00000
  O12 O 0.44430 0.79390 0.04197 1.00000
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