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K2CoCSeO7

Alexandria ALEX

Alex-ID: agm010907615 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2CoCSeO7
Alex-ID
agm010907615
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
406.41
ų
Cell a
7.3514
Å
Cell b
5.6108
Å
Cell c
9.8567
Å
α angle
88.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CoCSeO7
K
4.00 · 16.7%
Co
2.00 · 8.3%
C
2.00 · 8.3%
Se
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-1.7215
eV/atom
Corrected total energy
-154.8156
eV
Raw total energy
-141.2355
eV

Electronic Structure

Indirect band gap
1.8169
eV
Direct band gap
1.8260
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD2E7_105_spg2

Decomposition

K2SeO4 CoCO3

Computed at

2024-05-03 16:29:50.180574

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: agm010907615).

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 agm010907615
data_agm010907615
_cell_length_a     7.35138
_cell_length_b     5.61083
_cell_length_c     9.85666
_cell_angle_alpha  88.42210
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.40662
_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 0.01374 0.74764 0.71393 1.00000
  K2 K 0.48626 0.74764 0.71393 1.00000
  K3 K 0.51374 0.25236 0.28607 1.00000
  K4 K 0.98626 0.25236 0.28607 1.00000
  Co1 Co 0.75000 0.28182 0.85862 1.00000
  Co2 Co 0.25000 0.71818 0.14138 1.00000
  C1 C 0.75000 0.23156 0.60960 1.00000
  C2 C 0.25000 0.76844 0.39040 1.00000
  Se1 Se 0.25000 0.21520 0.92652 1.00000
  Se2 Se 0.75000 0.78480 0.07348 1.00000
  O1 O 0.25000 0.79876 0.51663 1.00000
  O2 O 0.75000 0.20124 0.48337 1.00000
  O3 O 0.75000 0.44215 0.66530 1.00000
  O4 O 0.25000 0.55785 0.33470 1.00000
  O5 O 0.75000 0.05317 0.70012 1.00000
  O6 O 0.25000 0.94683 0.29988 1.00000
  O7 O 0.75000 0.63616 0.92682 1.00000
  O8 O 0.25000 0.36384 0.07318 1.00000
  O9 O 0.25000 0.91508 0.95787 1.00000
  O10 O 0.75000 0.08492 0.04213 1.00000
  O11 O 0.06409 0.28224 0.83468 1.00000
  O12 O 0.43591 0.28224 0.83468 1.00000
  O13 O 0.56409 0.71776 0.16532 1.00000
  O14 O 0.93591 0.71776 0.16532 1.00000
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