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Na3CoO3

Alexandria ALEX

Alex-ID: agm005233628 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na3CoO3
Alex-ID
agm005233628
Elements
3
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
441.19
ų
Cell a
11.0648
Å
Cell b
3.9815
Å
Cell c
10.2295
Å
α angle
78.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CoO3
Na
12.00 · 42.9%
Co
4.00 · 14.3%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.5841
eV/atom
Corrected total energy
-148.1771
eV
Raw total energy
-132.2536
eV

Electronic Structure

Indirect band gap
1.7398
eV
Direct band gap
1.7855
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB3C3_112_spg14

Decomposition

Na3CoO3

Computed at

2023-05-11 21:53:25.611290

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: agm005233628).

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 agm005233628
data_agm005233628
_cell_length_a     11.06485
_cell_length_b     3.98153
_cell_length_c     10.22949
_cell_angle_alpha  78.23572
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.19458
_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 0.56922 0.90120 0.63476 1.00000
  Na2 Na 0.01571 0.72316 0.61612 1.00000
  Na3 Na 0.77000 0.50388 0.98032 1.00000
  Na4 Na 0.93078 0.90120 0.13476 1.00000
  Na5 Na 0.48429 0.72316 0.11612 1.00000
  Na6 Na 0.27000 0.49612 0.51968 1.00000
  Na7 Na 0.73000 0.50388 0.48032 1.00000
  Na8 Na 0.51571 0.27684 0.88388 1.00000
  Na9 Na 0.06922 0.09880 0.86524 1.00000
  Na10 Na 0.23000 0.49612 0.01968 1.00000
  Na11 Na 0.98429 0.27684 0.38388 1.00000
  Na12 Na 0.43078 0.09880 0.36524 1.00000
  Co1 Co 0.30909 0.80959 0.75510 1.00000
  Co2 Co 0.19091 0.80959 0.25510 1.00000
  Co3 Co 0.80909 0.19041 0.74490 1.00000
  Co4 Co 0.69091 0.19041 0.24490 1.00000
  O1 O 0.36192 0.96555 0.59020 1.00000
  O2 O 0.40673 0.76937 0.89622 1.00000
  O3 O 0.13808 0.96555 0.09020 1.00000
  O4 O 0.15987 0.64137 0.78519 1.00000
  O5 O 0.09327 0.76937 0.39622 1.00000
  O6 O 0.34013 0.64137 0.28519 1.00000
  O7 O 0.65987 0.35863 0.71481 1.00000
  O8 O 0.90673 0.23063 0.60378 1.00000
  O9 O 0.84013 0.35863 0.21481 1.00000
  O10 O 0.86192 0.03445 0.90980 1.00000
  O11 O 0.59327 0.23063 0.10378 1.00000
  O12 O 0.63808 0.03445 0.40980 1.00000
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