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K3CoO3

Alexandria ALEX

Alex-ID: agm013801552 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K3CoO3
Alex-ID
agm013801552
Elements
3
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
517.17
ų
Cell a
6.6355
Å
Cell b
7.4015
Å
Cell c
10.5614
Å
α angle
85.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CoO3
K
12.00 · 42.9%
Co
4.00 · 14.3%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.5666
eV/atom
Corrected total energy
-145.0855
eV
Raw total energy
-129.1620
eV

Electronic Structure

Indirect band gap
1.7701
eV
Direct band gap
1.7753
eV
DOS at Fermi level
0.0000
Total magnetisation
15.8598
μB

Additional Information

Prototype ID

AB3C3_224_spg14

Decomposition

K3CoO3

Computed at

2024-10-01 12:23:57.814703

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: agm013801552).

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 agm013801552
data_agm013801552
_cell_length_a     6.63546
_cell_length_b     7.40145
_cell_length_c     10.56140
_cell_angle_alpha  85.60295
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.16579
_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 0.13252 0.54879 0.34699 1.00000
  K2 K 0.36748 0.54879 0.84699 1.00000
  K3 K 0.81068 0.85878 0.19557 1.00000
  K4 K 0.30998 0.85609 0.07063 1.00000
  K5 K 0.68932 0.85878 0.69557 1.00000
  K6 K 0.19002 0.85609 0.57063 1.00000
  K7 K 0.80998 0.14391 0.42937 1.00000
  K8 K 0.31068 0.14122 0.30443 1.00000
  K9 K 0.69002 0.14391 0.92937 1.00000
  K10 K 0.18932 0.14122 0.80443 1.00000
  K11 K 0.63252 0.45121 0.15301 1.00000
  K12 K 0.86748 0.45121 0.65301 1.00000
  Co1 Co 0.58572 0.66545 0.43380 1.00000
  Co2 Co 0.91428 0.66545 0.93380 1.00000
  Co3 Co 0.08572 0.33455 0.06620 1.00000
  Co4 Co 0.41428 0.33455 0.56620 1.00000
  O1 O 0.04297 0.59370 0.09893 1.00000
  O2 O 0.45703 0.59370 0.59893 1.00000
  O3 O 0.83972 0.74829 0.46301 1.00000
  O4 O 0.66028 0.74829 0.96301 1.00000
  O5 O 0.43582 0.80580 0.32139 1.00000
  O6 O 0.06418 0.80580 0.82139 1.00000
  O7 O 0.93582 0.19420 0.17861 1.00000
  O8 O 0.56418 0.19420 0.67861 1.00000
  O9 O 0.33972 0.25171 0.03699 1.00000
  O10 O 0.16028 0.25171 0.53699 1.00000
  O11 O 0.54297 0.40630 0.40107 1.00000
  O12 O 0.95703 0.40630 0.90107 1.00000
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