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K4CO4

Alexandria ALEX

Alex-ID: agm005252665 · Space group: P4_2/nmc (#137)

Basic Information

Formula
K4CO4
Alex-ID
agm005252665
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
288.17
ų
Cell a
7.2198
Å
Cell b
7.2198
Å
Cell c
5.5284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4CO4
K
8.00 · 44.4%
C
2.00 · 11.1%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
-1.6711
eV/atom
Corrected total energy
-97.0099
eV
Raw total energy
-91.3916
eV

Electronic Structure

Indirect band gap
2.9892
eV
Direct band gap
2.9892
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0942
μB

Additional Information

Prototype ID

AB4C4_190_spg86

Decomposition

K2O K2CO3

Computed at

2023-05-07 12:46:27.470806

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: agm005252665).

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 agm005252665
data_agm005252665
_cell_length_a     7.21982
_cell_length_b     7.21982
_cell_length_c     5.52841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.17295
_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 0.99964 0.27896 0.85792 1.00000
  K2 K 0.72104 0.99964 0.14208 1.00000
  K3 K 0.27896 0.00036 0.14208 1.00000
  K4 K 0.49964 0.77896 0.64208 1.00000
  K5 K 0.50036 0.22104 0.64208 1.00000
  K6 K 0.77896 0.50036 0.35792 1.00000
  K7 K 0.22104 0.49964 0.35792 1.00000
  K8 K 0.00036 0.72104 0.85792 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00028 0.83476 0.35262 1.00000
  O2 O 0.50028 0.33476 0.14738 1.00000
  O3 O 0.66524 0.50028 0.85262 1.00000
  O4 O 0.83476 0.99972 0.64738 1.00000
  O5 O 0.99972 0.16524 0.35262 1.00000
  O6 O 0.16524 0.00028 0.64738 1.00000
  O7 O 0.49972 0.66524 0.14738 1.00000
  O8 O 0.33476 0.49972 0.85262 1.00000
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