K2CoCSO7

Alexandria ALEX

Alex-ID: agm010904023 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2CoCSO7

Alex-ID

agm010904023

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

390.52

Å³

Cell a

5.2143

Cell b

8.5344

Cell c

9.0097

α angle

77.12

β angle

90.30

γ angle

87.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2CoCSO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0453

eV/atom

Formation energy

-2.0422

eV/atom

Corrected total energy

-163.7873

Raw total energy

-148.8803

Electronic Structure

Indirect band gap

2.4745

Direct band gap

2.4867

DOS at Fermi level

0.0000

Total magnetisation

5.9999

μB

Additional Information

Prototype ID

ABCD2E7_84_spg2

Decomposition

CoCO3 K2SO4

Computed at

2024-06-29 07:44:38.333826

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: agm010904023).

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 agm010904023
data_agm010904023
_cell_length_a     5.21429
_cell_length_b     8.53444
_cell_length_c     9.00965
_cell_angle_alpha  77.12463
_cell_angle_beta   90.30327
_cell_angle_gamma  87.77413
_cell_volume       390.52302
_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 0.26266 0.96370 0.81571 1.00000
  K2 K 0.24673 0.48299 0.83512 1.00000
  K3 K 0.75327 0.51701 0.16488 1.00000
  K4 K 0.73734 0.03630 0.18429 1.00000
  Co1 Co 0.72130 0.17803 0.60516 1.00000
  Co2 Co 0.27870 0.82197 0.39484 1.00000
  C1 C 0.77770 0.26254 0.85095 1.00000
  C2 C 0.22230 0.73746 0.14905 1.00000
  S1 S 0.79088 0.79062 0.62539 1.00000
  S2 S 0.20912 0.20938 0.37461 1.00000
  O1 O 0.17257 0.69108 0.02782 1.00000
  O2 O 0.82743 0.30892 0.97218 1.00000
  O3 O 0.55876 0.20374 0.82364 1.00000
  O4 O 0.44124 0.79626 0.17636 1.00000
  O5 O 0.94738 0.26929 0.74074 1.00000
  O6 O 0.05262 0.73071 0.25926 1.00000
  O7 O 0.35407 0.17182 0.52324 1.00000
  O8 O 0.64593 0.82818 0.47676 1.00000
  O9 O 0.07410 0.77148 0.59436 1.00000
  O10 O 0.92590 0.22852 0.40564 1.00000
  O11 O 0.75964 0.93318 0.69896 1.00000
  O12 O 0.70312 0.64674 0.72920 1.00000
  O13 O 0.29688 0.35326 0.27080 1.00000
  O14 O 0.24036 0.06682 0.30104 1.00000

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