Navigation

HEAS Data Platform · Materials Science Database

KCoH4Cl3O2

Alexandria ALEX

Alex-ID: agm006313745 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KCoH4Cl3O2
Alex-ID
agm006313745
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
350.10
ų
Cell a
6.3383
Å
Cell b
6.9070
Å
Cell c
9.3512
Å
α angle
67.39
°
β angle
104.96
°
γ angle
110.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoH4Cl3O2
K
2.00 · 9.1%
Co
2.00 · 9.1%
H
8.00 · 36.4%
Cl
6.00 · 27.3%
O
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.4845
eV/atom
Corrected total energy
-102.3843
eV
Raw total energy
-95.8271
eV

Electronic Structure

Indirect band gap
2.8504
eV
Direct band gap
2.8538
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9035
μB

Additional Information

Prototype ID

ABC2D3E4_12_spg2

Decomposition

CoH2Cl2O KCl H2O

Computed at

2024-02-21 11:22:20

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: agm006313745).

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 agm006313745
data_agm006313745
_cell_length_a     6.33828
_cell_length_b     6.90699
_cell_length_c     9.35115
_cell_angle_alpha  67.39129
_cell_angle_beta   104.96021
_cell_angle_gamma  110.63110
_cell_volume       350.09756
_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 0.90707 0.82397 0.80455 1.00000
  K2 K 0.09293 0.17603 0.19545 1.00000
  Co1 Co 0.61332 0.28914 0.67193 1.00000
  Co2 Co 0.38668 0.71086 0.32807 1.00000
  H1 H 0.09889 0.73892 0.48346 1.00000
  H2 H 0.90111 0.26108 0.51654 1.00000
  H3 H 0.33886 0.81961 0.57704 1.00000
  H4 H 0.66114 0.18039 0.42296 1.00000
  H5 H 0.53279 0.28325 0.93950 1.00000
  H6 H 0.46721 0.71675 0.06050 1.00000
  H7 H 0.34967 0.37893 0.80847 1.00000
  H8 H 0.65033 0.62107 0.19153 1.00000
  Cl1 Cl 0.74783 0.68021 0.50520 1.00000
  Cl2 Cl 0.25217 0.31979 0.49480 1.00000
  Cl3 Cl 0.43889 0.89725 0.80422 1.00000
  Cl4 Cl 0.56111 0.10275 0.19578 1.00000
  Cl5 Cl 0.98539 0.31101 0.83292 1.00000
  Cl6 Cl 0.01461 0.68899 0.16708 1.00000
  O1 O 0.26222 0.80842 0.47291 1.00000
  O2 O 0.73778 0.19158 0.52709 1.00000
  O3 O 0.51136 0.37969 0.82970 1.00000
  O4 O 0.48864 0.62031 0.17030 1.00000
Get direct link