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K3(SeO4)2

Alexandria ALEX

Alex-ID: agm005646477 · Space group: R-3m (#166)

Basic Information

Formula
K3(SeO4)2
Alex-ID
agm005646477
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.50
ų
Cell a
5.9881
Å
Cell b
5.9881
Å
Cell c
8.0425
Å
α angle
68.14
°
β angle
68.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(SeO4)2
K
3.00 · 23.1%
Se
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-1.5930
eV/atom
Corrected total energy
-70.6619
eV
Raw total energy
-65.0436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0122
Total magnetisation
1.1329
μB

Additional Information

Prototype ID

A2B3C8_159_spg166

Decomposition

K2SeO4 K2Se2O7 KO12

Computed at

2023-06-16 04:07:23.044792

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: agm005646477).

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 agm005646477
data_agm005646477
_cell_length_a     5.98814
_cell_length_b     5.98814
_cell_length_c     8.04248
_cell_angle_alpha  68.14354
_cell_angle_beta   68.14355
_cell_angle_gamma  59.99999
_cell_volume       225.49571
_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 0.00000 1.00000
  K2 K 0.20326 0.20326 0.39023 1.00000
  K3 K 0.79674 0.79674 0.60977 1.00000
  Se1 Se 0.40689 0.40689 0.77932 1.00000
  Se2 Se 0.59311 0.59311 0.22068 1.00000
  O1 O 0.32990 0.32990 0.01030 1.00000
  O2 O 0.67010 0.67010 0.98970 1.00000
  O3 O 0.27873 0.73770 0.70485 1.00000
  O4 O 0.73770 0.27873 0.70485 1.00000
  O5 O 0.27873 0.27873 0.70485 1.00000
  O6 O 0.26230 0.72127 0.29515 1.00000
  O7 O 0.72127 0.26230 0.29515 1.00000
  O8 O 0.72127 0.72127 0.29515 1.00000
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