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K4CoO8

Alexandria ALEX

Alex-ID: agm097650416 · Space group: P-1 (#2)

Basic Information

Formula
K4CoO8
Alex-ID
agm097650416
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.77
ų
Cell a
4.1527
Å
Cell b
7.5525
Å
Cell c
8.8595
Å
α angle
61.05
°
β angle
83.55
°
γ angle
97.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4CoO8
K
4.00 · 30.8%
Co
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-1.2838
eV/atom
Corrected total energy
-67.8873
eV
Raw total energy
-60.3950
eV

Electronic Structure

Indirect band gap
0.5021
eV
Direct band gap
0.5612
eV
DOS at Fermi level
-0.3101
Total magnetisation
2.9890
μB

Additional Information

Prototype ID

AB4C8_1205_spg1

Decomposition

K(CoO2)2 K2O3 KO4

Computed at

2025-06-22 12:01:34

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: agm097650416).

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 agm097650416
data_agm097650416
_cell_length_a     4.15275
_cell_length_b     7.55255
_cell_length_c     8.85948
_cell_angle_alpha  61.05345
_cell_angle_beta   83.54631
_cell_angle_gamma  97.79881
_cell_volume       235.76797
_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 0.05053 0.11825 0.71213 1.00000
  K2 K 0.10181 0.45178 0.91798 1.00000
  K3 K 0.74446 0.54826 0.23581 1.00000
  K4 K 0.79556 0.88176 0.44167 1.00000
  Co1 Co 0.42306 0.99998 0.07696 1.00000
  O1 O 0.39269 0.15139 0.33466 1.00000
  O2 O 0.37066 0.79437 0.01032 1.00000
  O3 O 0.69198 0.74193 0.79844 1.00000
  O4 O 0.54008 0.20957 0.86339 1.00000
  O5 O 0.30604 0.79041 0.29051 1.00000
  O6 O 0.15418 0.25814 0.35534 1.00000
  O7 O 0.47554 0.20559 0.14356 1.00000
  O8 O 0.45342 0.84859 0.81922 1.00000
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