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LiSbMoO5

Alexandria ALEX

Alex-ID: agm005065699 · Space group: C2/c (#15)

Basic Information

Formula
LiSbMoO5
Alex-ID
agm005065699
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.98
ų
Cell a
5.7791
Å
Cell b
5.7791
Å
Cell c
7.6366
Å
α angle
110.07
°
β angle
110.07
°
γ angle
96.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSbMoO5
Li
2.00 · 12.5%
Sb
2.00 · 12.5%
Mo
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-1.9654
eV/atom
Corrected total energy
-114.7624
eV
Raw total energy
-100.6775
eV

Electronic Structure

Indirect band gap
0.9933
eV
Direct band gap
1.0934
eV
DOS at Fermi level
-0.0059
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

LiSbO3 MoO2

Computed at

2022-07-12 21:09:03.000660

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: agm005065699).

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 agm005065699
data_agm005065699
_cell_length_a     5.77906
_cell_length_b     5.77906
_cell_length_c     7.63661
_cell_angle_alpha  110.07090
_cell_angle_beta   110.07090
_cell_angle_gamma  96.64988
_cell_volume       216.97702
_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 0.70332 0.29668 0.25000 1.00000
  Li2 Li 0.29668 0.70332 0.75000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.35391 0.64609 0.25000 1.00000
  Mo2 Mo 0.64609 0.35391 0.75000 1.00000
  O1 O 0.93465 0.06535 0.25000 1.00000
  O2 O 0.06535 0.93465 0.75000 1.00000
  O3 O 0.80653 0.26685 0.97988 1.00000
  O4 O 0.19347 0.73315 0.02012 1.00000
  O5 O 0.73315 0.19347 0.52012 1.00000
  O6 O 0.26685 0.80653 0.47988 1.00000
  O7 O 0.72232 0.67424 0.33968 1.00000
  O8 O 0.27768 0.32576 0.66032 1.00000
  O9 O 0.32576 0.27768 0.16032 1.00000
  O10 O 0.67424 0.72232 0.83968 1.00000
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