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Na3(CoO2)5

Alexandria ALEX

Alex-ID: agm003274792 · Space group: Cm (#8)

Basic Information

Formula
Na3(CoO2)5
Alex-ID
agm003274792
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
193.77
ų
Cell a
4.9132
Å
Cell b
5.7634
Å
Cell c
7.5596
Å
α angle
84.60
°
β angle
71.04
°
γ angle
73.16
°

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
0.0169
eV/atom
Formation energy
-1.4934
eV/atom
Corrected total energy
-116.0400
eV
Raw total energy
-99.6470
eV

Electronic Structure

Indirect band gap
1.0196
eV
Direct band gap
1.0261
eV
DOS at Fermi level
-0.0314
Total magnetisation
1.8852
μB

Additional Information

Prototype ID

A3B5C10_22_spg8

Decomposition

Na(CoO2)2 Na2(CoO2)3

Computed at

2022-01-14 02:41:16

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: agm003274792).

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 agm003274792
data_agm003274792
_cell_length_a     4.91322
_cell_length_b     5.76344
_cell_length_c     7.55957
_cell_angle_alpha  84.59889
_cell_angle_beta   71.03643
_cell_angle_gamma  73.16284
_cell_volume       193.76804
_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 0.45298 0.50240 0.00000 1.00000
  Na2 Na 0.23304 0.50308 0.39862 1.00000
  Na3 Na 0.63166 0.50308 0.60138 1.00000
  Co1 Co 0.60107 0.99181 0.00000 1.00000
  Co2 Co 0.99673 0.00482 0.20052 1.00000
  Co3 Co 0.19725 0.00482 0.79948 1.00000
  Co4 Co 0.40111 0.99414 0.39980 1.00000
  Co5 Co 0.80091 0.99414 0.60020 1.00000
  O1 O 0.99962 0.82593 0.00000 1.00000
  O2 O 0.20817 0.17470 0.00000 1.00000
  O3 O 0.79993 0.81775 0.39734 1.00000
  O4 O 0.19726 0.81775 0.60266 1.00000
  O5 O 0.38468 0.81794 0.20108 1.00000
  O6 O 0.58576 0.81794 0.79892 1.00000
  O7 O 0.60359 0.17557 0.19963 1.00000
  O8 O 0.80322 0.17557 0.80037 1.00000
  O9 O 0.40629 0.17727 0.59844 1.00000
  O10 O 0.00473 0.17727 0.40156 1.00000
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