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Na3(CoO2)5

Alexandria ALEX

Alex-ID: agm008192069 · Space group: P-1 (#2)

Basic Information

Formula
Na3(CoO2)5
Alex-ID
agm008192069
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.78
ų
Cell a
4.9134
Å
Cell b
6.3558
Å
Cell c
6.9995
Å
α angle
110.99
°
β angle
96.90
°
γ angle
104.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(CoO2)5
Na
3.00 · 16.7%
Co
5.00 · 27.8%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.4975
eV/atom
Corrected total energy
-116.1127
eV
Raw total energy
-99.7198
eV

Electronic Structure

Indirect band gap
0.9154
eV
Direct band gap
0.9236
eV
DOS at Fermi level
-0.0637
Total magnetisation
1.8968
μB

Additional Information

Prototype ID

A3B5C10_6_spg2

Decomposition

Na(CoO2)2 Na2(CoO2)3

Computed at

2025-03-29 17:33:39

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: agm008192069).

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 agm008192069
data_agm008192069
_cell_length_a     4.91341
_cell_length_b     6.35583
_cell_length_c     6.99955
_cell_angle_alpha  110.99091
_cell_angle_beta   96.90384
_cell_angle_gamma  104.82410
_cell_volume       191.77711
_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 0.30412 0.10301 0.60239 1.00000
  Na3 Na 0.69588 0.89699 0.39761 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.90054 0.79724 0.80136 1.00000
  Co3 Co 0.09946 0.20276 0.19864 1.00000
  Co4 Co 0.29915 0.60029 0.59916 1.00000
  Co5 Co 0.70085 0.39971 0.40084 1.00000
  O1 O 0.98751 0.71342 0.53254 1.00000
  O2 O 0.01249 0.28658 0.46746 1.00000
  O3 O 0.61030 0.49316 0.67484 1.00000
  O4 O 0.38970 0.50684 0.32516 1.00000
  O5 O 0.59283 0.90754 0.72706 1.00000
  O6 O 0.40717 0.09246 0.27294 1.00000
  O7 O 0.20845 0.69302 0.86872 1.00000
  O8 O 0.79155 0.30698 0.13128 1.00000
  O9 O 0.18887 0.10790 0.92624 1.00000
  O10 O 0.81113 0.89210 0.07376 1.00000
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