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K2SeO4

Alexandria ALEX

Alex-ID: agm011662012 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2SeO4
Alex-ID
agm011662012
Elements
3
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
527.29
ų
Cell a
6.1302
Å
Cell b
6.1302
Å
Cell c
16.1681
Å
α angle
89.78
°
β angle
89.78
°
γ angle
60.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SeO4
K
8.00 · 28.6%
Se
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.8085
eV/atom
Corrected total energy
-152.7502
eV
Raw total energy
-141.5136
eV

Electronic Structure

Indirect band gap
3.6437
eV
Direct band gap
3.6504
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5316
μB

Additional Information

Prototype ID

AB2C4_5822_spg1

Decomposition

K2SeO4

Computed at

2024-11-13 02:14:05.993302

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: agm011662012).

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 agm011662012
data_agm011662012
_cell_length_a     6.13022
_cell_length_b     6.13022
_cell_length_c     16.16806
_cell_angle_alpha  89.78161
_cell_angle_beta   89.78161
_cell_angle_gamma  60.20968
_cell_volume       527.29039
_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 0.94719 0.05281 0.75000 1.00000
  K2 K 0.05281 0.94719 0.25000 1.00000
  K3 K 0.61860 0.71237 0.61707 1.00000
  K4 K 0.28763 0.38140 0.88293 1.00000
  K5 K 0.38140 0.28763 0.38293 1.00000
  K6 K 0.71237 0.61860 0.11707 1.00000
  K7 K 0.00000 0.00000 0.00000 1.00000
  K8 K 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.64409 0.70562 0.86914 1.00000
  Se2 Se 0.29438 0.35591 0.63086 1.00000
  Se3 Se 0.35591 0.29438 0.13086 1.00000
  Se4 Se 0.70562 0.64409 0.36914 1.00000
  O1 O 0.72552 0.92511 0.88801 1.00000
  O2 O 0.07489 0.27448 0.61199 1.00000
  O3 O 0.27448 0.07489 0.11199 1.00000
  O4 O 0.92511 0.72552 0.38801 1.00000
  O5 O 0.32943 0.83907 0.86751 1.00000
  O6 O 0.16093 0.67057 0.63249 1.00000
  O7 O 0.67057 0.16093 0.13249 1.00000
  O8 O 0.83907 0.32943 0.36751 1.00000
  O9 O 0.76264 0.48702 0.94412 1.00000
  O10 O 0.51298 0.23736 0.55588 1.00000
  O11 O 0.23736 0.51298 0.05588 1.00000
  O12 O 0.48702 0.76264 0.44412 1.00000
  O13 O 0.56443 0.77374 0.27940 1.00000
  O14 O 0.22626 0.43557 0.22060 1.00000
  O15 O 0.43557 0.22626 0.72060 1.00000
  O16 O 0.77374 0.56443 0.77940 1.00000
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