K2CoH2(SO4)2

Alexandria ALEX

Alex-ID: agm005241402 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2CoH2(SO4)2

Alex-ID

agm005241402

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

448.86

Å³

Cell a

14.5778

Cell b

4.9448

Cell c

7.1916

α angle

59.98

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2CoH2(SO4)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.3434

eV/atom

Formation energy

-1.6386

eV/atom

Corrected total energy

-176.6155

Raw total energy

-158.9770

Electronic Structure

Indirect band gap

0.5585

Direct band gap

0.9099

DOS at Fermi level

-0.2302

Total magnetisation

6.0022

μB

Additional Information

Prototype ID

AB2C2D2E8_26_spg14

Decomposition

K2CoH12(SO7)2 CoH2SO5 Co9S8 KHSO4 K2SO4

Computed at

2023-05-14 05:02:15.599152

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: agm005241402).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005241402
data_agm005241402
_cell_length_a     14.57783
_cell_length_b     4.94483
_cell_length_c     7.19161
_cell_angle_alpha  59.98054
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.86485
_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 0.65772 0.37302 0.89633 1.00000
  K2 K 0.34228 0.62698 0.10367 1.00000
  K3 K 0.15772 0.62698 0.60367 1.00000
  K4 K 0.84228 0.37302 0.39633 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  H1 H 0.40937 0.95427 0.39946 1.00000
  H2 H 0.59063 0.04573 0.60054 1.00000
  H3 H 0.90937 0.04573 0.10054 1.00000
  H4 H 0.09063 0.95427 0.89946 1.00000
  S1 S 0.10580 0.38269 0.19800 1.00000
  S2 S 0.89420 0.61731 0.80200 1.00000
  S3 S 0.60580 0.61731 0.30200 1.00000
  S4 S 0.39420 0.38269 0.69800 1.00000
  O1 O 0.15673 0.60227 0.99727 1.00000
  O2 O 0.84327 0.39773 0.00273 1.00000
  O3 O 0.65673 0.39773 0.50273 1.00000
  O4 O 0.34327 0.60227 0.49727 1.00000
  O5 O 0.08052 0.08990 0.19419 1.00000
  O6 O 0.91948 0.91010 0.80581 1.00000
  O7 O 0.58052 0.91010 0.30581 1.00000
  O8 O 0.41948 0.08990 0.69419 1.00000
  O9 O 0.01865 0.53963 0.21039 1.00000
  O10 O 0.98135 0.46037 0.78961 1.00000
  O11 O 0.51865 0.46037 0.28961 1.00000
  O12 O 0.48135 0.53963 0.71039 1.00000
  O13 O 0.16306 0.28969 0.38923 1.00000
  O14 O 0.83694 0.71031 0.61077 1.00000
  O15 O 0.66306 0.71031 0.11077 1.00000
  O16 O 0.33694 0.28969 0.88923 1.00000

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