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K2SeO3

Alexandria ALEX

Alex-ID: agm013554983 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2SeO3
Alex-ID
agm013554983
Elements
3
Sites
24
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
492.34
ų
Cell a
5.7961
Å
Cell b
10.9872
Å
Cell c
7.7340
Å
α angle
90.00
°
β angle
88.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SeO3
K
8.00 · 33.3%
Se
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.8267
eV/atom
Corrected total energy
-126.1187
eV
Raw total energy
-117.6912
eV

Electronic Structure

Indirect band gap
4.3841
eV
Direct band gap
4.4725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_264_spg14

Decomposition

K2SeO3

Computed at

2025-04-15 08:53:19

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: agm013554983).

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 agm013554983
data_agm013554983
_cell_length_a     5.79613
_cell_length_b     10.98724
_cell_length_c     7.73396
_cell_angle_alpha  90.00000
_cell_angle_beta   88.41806
_cell_angle_gamma  90.00000
_cell_volume       492.33794
_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 0.24110 0.41415 0.34195 1.00000
  K2 K 0.75890 0.91415 0.15805 1.00000
  K3 K 0.75890 0.58585 0.65805 1.00000
  K4 K 0.24110 0.08585 0.84195 1.00000
  K5 K 0.25673 0.75537 0.43583 1.00000
  K6 K 0.74327 0.25537 0.06417 1.00000
  K7 K 0.74327 0.24463 0.56417 1.00000
  K8 K 0.25673 0.74463 0.93583 1.00000
  Se1 Se 0.26782 0.08050 0.30315 1.00000
  Se2 Se 0.73218 0.58050 0.19685 1.00000
  Se3 Se 0.73218 0.91950 0.69685 1.00000
  Se4 Se 0.26782 0.41950 0.80315 1.00000
  O1 O 0.17492 0.19285 0.16468 1.00000
  O2 O 0.82508 0.69285 0.33532 1.00000
  O3 O 0.82508 0.80715 0.83532 1.00000
  O4 O 0.17492 0.30715 0.66468 1.00000
  O5 O 0.25414 0.94790 0.18082 1.00000
  O6 O 0.74586 0.44790 0.31918 1.00000
  O7 O 0.74586 0.05210 0.81918 1.00000
  O8 O 0.25414 0.55210 0.68082 1.00000
  O9 O 0.55896 0.10946 0.31389 1.00000
  O10 O 0.44104 0.60946 0.18611 1.00000
  O11 O 0.44104 0.89054 0.68611 1.00000
  O12 O 0.55896 0.39054 0.81389 1.00000
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