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K2Na4Co2O5

Alexandria ALEX

Alex-ID: agm005245899 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Na4Co2O5
Alex-ID
agm005245899
Elements
4
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
427.07
ų
Cell a
6.3810
Å
Cell b
6.3809
Å
Cell c
12.2757
Å
α angle
58.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na4Co2O5
K
4.00 · 15.4%
Na
8.00 · 30.8%
Co
4.00 · 15.4%
O
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4920
eV/atom
Corrected total energy
-131.8294
eV
Raw total energy
-117.3105
eV

Electronic Structure

Indirect band gap
1.2227
eV
Direct band gap
1.2227
eV
DOS at Fermi level
-0.0214
Total magnetisation
12.0972
μB

Additional Information

Prototype ID

A2B2C4D5_1_spg136

Decomposition

K2Na4Co2O5

Computed at

2023-05-10 18:21:16.209202

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: agm005245899).

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 agm005245899
data_agm005245899
_cell_length_a     6.38100
_cell_length_b     6.38087
_cell_length_c     12.27566
_cell_angle_alpha  58.69858
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.06902
_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
  K1 K 0.19534 0.29968 0.50450 1.00000
  K2 K 0.30466 0.29968 0.00450 1.00000
  K3 K 0.80466 0.70032 0.49550 1.00000
  K4 K 0.69534 0.70032 0.99550 1.00000
  Na1 Na 0.49845 0.77956 0.72028 1.00000
  Na2 Na 0.00155 0.77956 0.22028 1.00000
  Na3 Na 0.50155 0.22044 0.27972 1.00000
  Na4 Na 0.99845 0.22044 0.77972 1.00000
  Na5 Na 0.00164 0.25226 0.24990 1.00000
  Na6 Na 0.49836 0.25226 0.74990 1.00000
  Na7 Na 0.99836 0.74774 0.75010 1.00000
  Na8 Na 0.50164 0.74774 0.25010 1.00000
  Co1 Co 0.71347 0.21186 0.50180 1.00000
  Co2 Co 0.28653 0.78814 0.49820 1.00000
  Co3 Co 0.78653 0.21186 0.00180 1.00000
  Co4 Co 0.21347 0.78814 0.99820 1.00000
  O1 O 0.79098 0.44691 0.34139 1.00000
  O2 O 0.21669 0.87796 0.33613 1.00000
  O3 O 0.70902 0.44691 0.84139 1.00000
  O4 O 0.28331 0.87796 0.83613 1.00000
  O5 O 0.20902 0.55309 0.65861 1.00000
  O6 O 0.78331 0.12204 0.66387 1.00000
  O7 O 0.29098 0.55309 0.15861 1.00000
  O8 O 0.71669 0.12204 0.16387 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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