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K4CO6

Alexandria ALEX

Alex-ID: agm005508614 · Space group: P1 (#1)

Basic Information

Formula
K4CO6
Alex-ID
agm005508614
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.04
ų
Cell a
5.4634
Å
Cell b
5.7575
Å
Cell c
7.0714
Å
α angle
94.73
°
β angle
98.19
°
γ angle
114.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4CO6
K
4.00 · 36.4%
C
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-1.6531
eV/atom
Corrected total energy
-61.5661
eV
Raw total energy
-57.3524
eV

Electronic Structure

Indirect band gap
0.4344
eV
Direct band gap
0.5034
eV
DOS at Fermi level
-0.2282
Total magnetisation
2.0344
μB

Additional Information

Prototype ID

AB4C6_194_spg1

Decomposition

K2O3 K2CO3

Computed at

2023-03-15 12:42:11.361951

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: agm005508614).

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 agm005508614
data_agm005508614
_cell_length_a     5.46344
_cell_length_b     5.75750
_cell_length_c     7.07136
_cell_angle_alpha  94.72522
_cell_angle_beta   98.18915
_cell_angle_gamma  114.97685
_cell_volume       197.04262
_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 0.69477 0.42780 0.76899 1.00000
  K2 K 0.05133 0.05165 0.00526 1.00000
  K3 K 0.04891 0.11082 0.49449 1.00000
  K4 K 0.36853 0.71395 0.20642 1.00000
  C1 C 0.70552 0.40473 0.25102 1.00000
  O1 O 0.78611 0.23378 0.19123 1.00000
  O2 O 0.35938 0.81373 0.71080 1.00000
  O3 O 0.20690 0.43392 0.83067 1.00000
  O4 O 0.83681 0.64663 0.22673 1.00000
  O5 O 0.49031 0.33228 0.33285 1.00000
  O6 O 0.61362 0.90639 0.67604 1.00000
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