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KCo(SeO4)2

Alexandria ALEX

Alex-ID: agm013404609 · Space group: C2/m (#12)

Basic Information

Formula
KCo(SeO4)2
Alex-ID
agm013404609
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.82
ų
Cell a
5.0519
Å
Cell b
5.0519
Å
Cell c
8.0953
Å
α angle
86.17
°
β angle
93.83
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCo(SeO4)2
K
1.00 · 8.3%
Co
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.3529
eV/atom
Corrected total energy
-71.1077
eV
Raw total energy
-63.6154
eV

Electronic Structure

Indirect band gap
1.1018
eV
Direct band gap
1.1714
eV
DOS at Fermi level
-0.0063
Total magnetisation
4.0541
μB

Additional Information

Prototype ID

ABC2D8_1_spg5

Decomposition

K2Se2O7 CoSeO4 KO12 SeO2

Computed at

2025-02-06 07:03:04

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: agm013404609).

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 agm013404609
data_agm013404609
_cell_length_a     5.05191
_cell_length_b     5.05191
_cell_length_c     8.09531
_cell_angle_alpha  86.16522
_cell_angle_beta   93.83478
_cell_angle_gamma  114.22451
_cell_volume       187.81536
_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 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.36924 0.63076 0.19544 1.00000
  Se2 Se 0.63076 0.36924 0.80456 1.00000
  O1 O 0.26478 0.23875 0.82007 1.00000
  O2 O 0.23332 0.76668 0.03216 1.00000
  O3 O 0.30507 0.69493 0.38148 1.00000
  O4 O 0.69493 0.30507 0.61852 1.00000
  O5 O 0.76668 0.23332 0.96784 1.00000
  O6 O 0.76125 0.73522 0.82007 1.00000
  O7 O 0.23875 0.26478 0.17993 1.00000
  O8 O 0.73522 0.76125 0.17993 1.00000
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