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Li2SO5

Alexandria ALEX

Alex-ID: agm005265235 · Space group: P2_1 (#4)

Basic Information

Formula
Li2SO5
Alex-ID
agm005265235
Elements
3
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
207.56
ų
Cell a
5.0598
Å
Cell b
5.2030
Å
Cell c
8.0443
Å
α angle
78.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SO5
Li
4.00 · 25.0%
S
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3302
eV/atom
Formation energy
-1.8326
eV/atom
Corrected total energy
-94.8135
eV
Raw total energy
-86.4637
eV

Electronic Structure

Indirect band gap
0.9433
eV
Direct band gap
0.9457
eV
DOS at Fermi level
-0.1199
Total magnetisation
4.0886
μB

Additional Information

Prototype ID

AB2C5_759_spg4

Decomposition

Li2SO4 SO12 LiO8

Computed at

2023-05-07 04:24:10.400500

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: agm005265235).

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 agm005265235
data_agm005265235
_cell_length_a     5.05980
_cell_length_b     5.20299
_cell_length_c     8.04429
_cell_angle_alpha  78.55022
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.56039
_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 0.51586 0.69150 0.99252 1.00000
  Li2 Li 0.01586 0.30850 0.00748 1.00000
  Li3 Li 0.47653 0.46375 0.37809 1.00000
  Li4 Li 0.97653 0.53625 0.62191 1.00000
  S1 S 0.00897 0.72402 0.22096 1.00000
  S2 S 0.50897 0.27598 0.77904 1.00000
  O1 O 0.04684 0.01400 0.19765 1.00000
  O2 O 0.54684 0.98600 0.80235 1.00000
  O3 O 0.10878 0.59228 0.38991 1.00000
  O4 O 0.60878 0.40772 0.61009 1.00000
  O5 O 0.15614 0.62225 0.08660 1.00000
  O6 O 0.65614 0.37775 0.91340 1.00000
  O7 O 0.72234 0.66661 0.20602 1.00000
  O8 O 0.22234 0.33339 0.79398 1.00000
  O9 O 0.42674 0.07973 0.34382 1.00000
  O10 O 0.92674 0.92027 0.65618 1.00000
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