Navigation

HEAS Data Platform · Materials Science Database

KCa2CoO4

Alexandria ALEX

Alex-ID: agm004773802 · Space group: I-42m (#121)

Basic Information

Formula
KCa2CoO4
Alex-ID
agm004773802
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
133.13
ų
Cell a
5.7858
Å
Cell b
5.7858
Å
Cell c
5.7858
Å
α angle
86.99
°
β angle
121.75
°
γ angle
121.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa2CoO4
K
1.00 · 12.5%
Ca
2.00 · 25.0%
Co
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-2.3193
eV/atom
Corrected total energy
-50.6170
eV
Raw total energy
-45.9339
eV

Electronic Structure

Indirect band gap
1.5518
eV
Direct band gap
1.7644
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0055
μB

Additional Information

Prototype ID

ABC2D4_34_spg82

Decomposition

KCoO2 CaO

Computed at

2022-07-18 20:46:54.398628

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: agm004773802).

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 agm004773802
data_agm004773802
_cell_length_a     5.78584
_cell_length_b     5.78584
_cell_length_c     5.78584
_cell_angle_alpha  86.99095
_cell_angle_beta   121.75222
_cell_angle_gamma  121.75222
_cell_volume       133.13035
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.50000 0.75000 0.25000 1.00000
  Ca2 Ca 0.50000 0.25000 0.75000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  O1 O 1.00000 0.17626 0.56251 1.00000
  O2 O 0.61376 0.43749 0.43749 1.00000
  O3 O 0.38624 0.82374 0.82374 1.00000
  O4 O 1.00000 0.56251 0.17626 1.00000
Get direct link