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CsK2SeO4

Alexandria ALEX

Alex-ID: agm004773579 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
CsK2SeO4
Alex-ID
agm004773579
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
167.61
ų
Cell a
6.5111
Å
Cell b
5.7834
Å
Cell c
5.7834
Å
α angle
88.17
°
β angle
62.72
°
γ angle
62.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2SeO4
Cs
1.00 · 12.5%
K
2.00 · 25.0%
Se
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-1.6434
eV/atom
Corrected total energy
-39.5313
eV
Raw total energy
-36.7222
eV

Electronic Structure

Indirect band gap
0.3140
eV
Direct band gap
0.8257
eV
DOS at Fermi level
0.3697
Total magnetisation
1.0013
μB

Additional Information

Prototype ID

ABC2D4_721_spg42

Decomposition

Cs2O Cs3K(SeO3)2 K2O K6Se2O9

Computed at

2022-07-18 20:39:49.002511

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: agm004773579).

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 agm004773579
data_agm004773579
_cell_length_a     6.51108
_cell_length_b     5.78339
_cell_length_c     5.78339
_cell_angle_alpha  88.17131
_cell_angle_beta   62.72284
_cell_angle_gamma  62.72284
_cell_volume       167.60843
_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
  Cs1 Cs 0.00000 0.97078 0.02922 1.00000
  K1 K 0.50000 0.70924 0.29076 1.00000
  K2 K 0.50000 0.20924 0.79076 1.00000
  Se1 Se 0.00000 0.49377 0.50623 1.00000
  O1 O 0.63841 0.61268 0.74892 1.00000
  O2 O 0.36159 0.25108 0.38732 1.00000
  O3 O 0.00000 0.46243 0.20923 1.00000
  O4 O 1.00000 0.79077 0.53757 1.00000
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