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K2LiH2(SeO3)2

Alexandria ALEX

Alex-ID: agm005221260 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K2LiH2(SeO3)2
Alex-ID
agm005221260
Elements
5
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.68
ų
Cell a
5.6715
Å
Cell b
6.7800
Å
Cell c
7.0667
Å
α angle
89.61
°
β angle
114.17
°
γ angle
110.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiH2(SeO3)2
K
2.00 · 15.4%
Li
1.00 · 7.7%
H
2.00 · 15.4%
Se
2.00 · 15.4%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-1.5494
eV/atom
Corrected total energy
-67.4702
eV
Raw total energy
-63.2564
eV

Electronic Structure

Indirect band gap
0.7767
eV
Direct band gap
0.9210
eV
DOS at Fermi level
-0.1514
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D2E6_18_spg1

Decomposition

K2Se2O5 Li2SeO3 K2SeO3 H2O Se

Computed at

2023-05-06 14:53:18.777050

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: agm005221260).

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 agm005221260
data_agm005221260
_cell_length_a     5.67147
_cell_length_b     6.78001
_cell_length_c     7.06669
_cell_angle_alpha  89.60779
_cell_angle_beta   114.16529
_cell_angle_gamma  110.80220
_cell_volume       228.68086
_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 0.27771 0.65574 0.80185 1.00000
  K2 K 0.71260 0.26018 0.09353 1.00000
  Li1 Li 0.47855 0.63974 0.41443 1.00000
  H1 H 0.82839 0.76056 0.80216 1.00000
  H2 H 0.26198 0.31283 0.51128 1.00000
  Se1 Se 0.84999 0.09046 0.66791 1.00000
  Se2 Se 0.10917 0.86146 0.23574 1.00000
  O1 O 0.82148 0.68947 0.02163 1.00000
  O2 O 0.12180 0.22222 0.90030 1.00000
  O3 O 0.55961 0.05412 0.70179 1.00000
  O4 O 0.39317 0.83960 0.21860 1.00000
  O5 O 0.83414 0.80256 0.66495 1.00000
  O6 O 0.19931 0.42358 0.44732 1.00000
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