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K2CaO3

Alexandria ALEX

Alex-ID: agm002228541 · Space group: C2/m (#12)

Basic Information

Formula
K2CaO3
Alex-ID
agm002228541
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.72
ų
Cell a
6.6292
Å
Cell b
6.6292
Å
Cell c
6.2867
Å
α angle
100.86
°
β angle
100.86
°
γ angle
119.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CaO3
Ca
2.00 · 16.7%
K
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
-1.7682
eV/atom
Corrected total energy
-59.3800
eV
Raw total energy
-55.1663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
3.6443
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

K5O6 K2O CaO

Computed at

2018-07-20 18:51:12

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: agm002228541).

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 agm002228541
data_agm002228541
_cell_length_a     6.62917
_cell_length_b     6.62918
_cell_length_c     6.28670
_cell_angle_alpha  100.86138
_cell_angle_beta   100.86143
_cell_angle_gamma  119.23927
_cell_volume       223.71561
_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
  Ca1 Ca 0.16603 0.83439 0.49960 1.00000
  Ca2 Ca 0.83445 0.16595 0.49960 1.00000
  K1 K 0.00022 0.00016 0.99958 1.00000
  K2 K 0.50023 0.50016 0.49958 1.00000
  K3 K 0.65950 0.34090 0.99960 1.00000
  K4 K 0.34097 0.65944 0.99959 1.00000
  O1 O 0.81023 0.81017 0.29500 1.00000
  O2 O 0.43211 0.04832 0.30769 1.00000
  O3 O 0.04839 0.43205 0.30770 1.00000
  O4 O 0.95208 0.56830 0.69149 1.00000
  O5 O 0.56837 0.95201 0.69150 1.00000
  O6 O 0.19024 0.19018 0.70420 1.00000
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