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KCoH3(CO2)3

Alexandria ALEX

Alex-ID: agm005242586 · Space group: P6_322 (#182)

Alexandria Database API

Basic Information

Formula
KCoH3(CO2)3
Alex-ID
agm005242586
Elements
5
Sites
28
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
377.19
ų
Cell a
7.1643
Å
Cell b
7.1643
Å
Cell c
8.4856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoH3(CO2)3
K
2.00 · 7.1%
Co
2.00 · 7.1%
H
6.00 · 21.4%
C
6.00 · 21.4%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-1.4085
eV/atom
Corrected total energy
-190.1699
eV
Raw total energy
-177.9944
eV

Electronic Structure

Indirect band gap
2.8701
eV
Direct band gap
2.9146
eV
DOS at Fermi level
0.0000
Total magnetisation
5.8543
μB

Additional Information

Prototype ID

ABC3D3E6_21_spg182

Decomposition

KHCO3 CoCO3 H2O C Co

Computed at

2023-05-11 06:38:10.602311

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: agm005242586).

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 agm005242586
data_agm005242586
_cell_length_a     7.16431
_cell_length_b     7.16431
_cell_length_c     8.48562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       377.19205
_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 0.25000 1.00000
  K2 K 0.00000 0.00000 0.75000 1.00000
  Co1 Co 0.66667 0.33333 0.25000 1.00000
  Co2 Co 0.33333 0.66667 0.75000 1.00000
  H1 H 0.59170 0.59170 0.50000 1.00000
  H2 H 0.40830 0.00000 0.50000 1.00000
  H3 H 0.00000 0.40830 0.50000 1.00000
  H4 H 0.40830 0.40830 0.00000 1.00000
  H5 H 0.59170 0.00000 0.00000 1.00000
  H6 H 0.00000 0.59170 0.00000 1.00000
  C1 C 0.43756 0.43756 0.50000 1.00000
  C2 C 0.56244 0.00000 0.50000 1.00000
  C3 C 0.00000 0.56244 0.50000 1.00000
  C4 C 0.56244 0.56244 0.00000 1.00000
  C5 C 0.43756 0.00000 0.00000 1.00000
  C6 C 0.00000 0.43756 0.00000 1.00000
  O1 O 0.40578 0.30268 0.39122 1.00000
  O2 O 0.69732 0.10310 0.39122 1.00000
  O3 O 0.89690 0.59422 0.39122 1.00000
  O4 O 0.30268 0.40578 0.60878 1.00000
  O5 O 0.10310 0.69732 0.60878 1.00000
  O6 O 0.59422 0.89690 0.60878 1.00000
  O7 O 0.59422 0.69732 0.89122 1.00000
  O8 O 0.30268 0.89690 0.89122 1.00000
  O9 O 0.10310 0.40578 0.89122 1.00000
  O10 O 0.69732 0.59422 0.10878 1.00000
  O11 O 0.89690 0.30268 0.10878 1.00000
  O12 O 0.40578 0.10310 0.10878 1.00000
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