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Li2H2SeO5

Alexandria ALEX

Alex-ID: agm005237453 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Li2H2SeO5
Alex-ID
agm005237453
Elements
4
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
251.06
ų
Cell a
5.1348
Å
Cell b
5.9251
Å
Cell c
8.5190
Å
α angle
75.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H2SeO5
Li
4.00 · 20.0%
H
4.00 · 20.0%
Se
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.6928
eV/atom
Corrected total energy
-111.0342
eV
Raw total energy
-104.0113
eV

Electronic Structure

Indirect band gap
3.9281
eV
Direct band gap
3.9537
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_52_spg4

Decomposition

H2O Li2SeO4

Computed at

2023-05-08 01:54:33.896065

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: agm005237453).

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 agm005237453
data_agm005237453
_cell_length_a     5.13484
_cell_length_b     5.92507
_cell_length_c     8.51901
_cell_angle_alpha  75.61489
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.05842
_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
  Li1 Li 0.04195 0.67955 0.99899 1.00000
  Li2 Li 0.54296 0.14251 0.41929 1.00000
  Li3 Li 0.04296 0.85749 0.58071 1.00000
  Li4 Li 0.54195 0.32045 0.00101 1.00000
  H1 H 0.07915 0.67353 0.35473 1.00000
  H2 H 0.39767 0.48313 0.51136 1.00000
  H3 H 0.89767 0.51687 0.48864 1.00000
  H4 H 0.57915 0.32647 0.64527 1.00000
  Se1 Se 0.54086 0.87802 0.79657 1.00000
  Se2 Se 0.04086 0.12198 0.20343 1.00000
  O1 O 0.09899 0.86708 0.15947 1.00000
  O2 O 0.56815 0.40139 0.52722 1.00000
  O3 O 0.17622 0.34460 0.06794 1.00000
  O4 O 0.22074 0.82636 0.79007 1.00000
  O5 O 0.66437 0.89329 0.61184 1.00000
  O6 O 0.16437 0.10671 0.38816 1.00000
  O7 O 0.72074 0.17364 0.20993 1.00000
  O8 O 0.67622 0.65540 0.93206 1.00000
  O9 O 0.06815 0.59861 0.47278 1.00000
  O10 O 0.59899 0.13292 0.84053 1.00000
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