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K2LiH2(SeO3)2

Alexandria ALEX

Alex-ID: agm005242398 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K2LiH2(SeO3)2
Alex-ID
agm005242398
Elements
5
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.36
ų
Cell a
6.0486
Å
Cell b
6.5965
Å
Cell c
7.3918
Å
α angle
78.80
°
β angle
119.01
°
γ angle
122.23
°

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
0.1281
eV/atom
Formation energy
-1.5663
eV/atom
Corrected total energy
-67.6898
eV
Raw total energy
-63.4761
eV

Electronic Structure

Indirect band gap
0.7974
eV
Direct band gap
0.8887
eV
DOS at Fermi level
-0.1605
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D2E6_21_spg1

Decomposition

K2Se2O5 Li2SeO3 K2SeO3 H2O Se

Computed at

2023-05-06 16:25:00.620229

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: agm005242398).

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 agm005242398
data_agm005242398
_cell_length_a     6.04863
_cell_length_b     6.59649
_cell_length_c     7.39176
_cell_angle_alpha  78.80275
_cell_angle_beta   119.01149
_cell_angle_gamma  122.22516
_cell_volume       217.36291
_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 0.50181 0.74550 0.99865 1.00000
  K2 K 0.94020 0.39521 0.21347 1.00000
  Li1 Li 0.29327 0.19414 0.68525 1.00000
  H1 H 0.09977 0.93264 0.99441 1.00000
  H2 H 0.74829 0.15069 0.80048 1.00000
  Se1 Se 0.71388 0.71262 0.59846 1.00000
  Se2 Se 0.36350 0.09125 0.35455 1.00000
  O1 O 0.18038 0.86815 0.13461 1.00000
  O2 O 0.63284 0.17573 0.84083 1.00000
  O3 O 0.42036 0.55372 0.65207 1.00000
  O4 O 0.46785 0.35300 0.24143 1.00000
  O5 O 0.95220 0.97985 0.75695 1.00000
  O6 O 0.07131 0.04020 0.37699 1.00000
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