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Li(SbO3)2

Alexandria ALEX

Alex-ID: agm003484935 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Li(SbO3)2
Alex-ID
agm003484935
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
210.33
ų
Cell a
4.7613
Å
Cell b
4.7613
Å
Cell c
9.2782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SbO3)2
Li
2.00 · 11.1%
Sb
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-1.8105
eV/atom
Corrected total energy
-112.4052
eV
Raw total energy
-103.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
11.8264
Total magnetisation
0.6166
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

LiSbO3 LiSb3O8 LiO8

Computed at

2022-02-28 11:47:15.836356

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: agm003484935).

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 agm003484935
data_agm003484935
_cell_length_a     4.76126
_cell_length_b     4.76126
_cell_length_c     9.27819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.33244
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.33142 1.00000
  Sb2 Sb 0.50000 0.50000 0.66858 1.00000
  Sb3 Sb 0.00000 0.00000 0.16858 1.00000
  Sb4 Sb 0.00000 0.00000 0.83142 1.00000
  O1 O 0.70114 0.70114 0.17292 1.00000
  O2 O 0.70114 0.70114 0.82708 1.00000
  O3 O 0.68982 0.68982 0.50000 1.00000
  O4 O 0.81018 0.18982 0.00000 1.00000
  O5 O 0.79886 0.20114 0.32708 1.00000
  O6 O 0.79886 0.20114 0.67292 1.00000
  O7 O 0.20114 0.79886 0.32708 1.00000
  O8 O 0.20114 0.79886 0.67292 1.00000
  O9 O 0.18982 0.81018 0.00000 1.00000
  O10 O 0.31018 0.31018 0.50000 1.00000
  O11 O 0.29886 0.29886 0.17292 1.00000
  O12 O 0.29886 0.29886 0.82708 1.00000
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