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Li8Sb4O

Alexandria ALEX

Alex-ID: agm097546543 · Space group: Pm (#6)

Basic Information

Formula
Li8Sb4O
Alex-ID
agm097546543
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
243.36
ų
Cell a
3.3390
Å
Cell b
9.1221
Å
Cell c
8.9352
Å
α angle
116.59
°
β angle
89.93
°
γ angle
89.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8Sb4O
Li
8.00 · 61.5%
Sb
4.00 · 30.8%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.7792
eV/atom
Corrected total energy
-46.8881
eV
Raw total energy
-46.1858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
3.4842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

Li2O Li2Sb Sb

Computed at

2025-06-16 13:28:35

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: agm097546543).

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 agm097546543
data_agm097546543
_cell_length_a     3.33901
_cell_length_b     9.12205
_cell_length_c     8.93518
_cell_angle_alpha  116.59095
_cell_angle_beta   89.93350
_cell_angle_gamma  89.78900
_cell_volume       243.36363
_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 0.72998 0.78373 0.11945 1.00000
  Li2 Li 0.73626 0.42024 0.24158 1.00000
  Li3 Li 0.73239 0.36778 0.68456 1.00000
  Li4 Li 0.73059 0.79580 0.68605 1.00000
  Li5 Li 0.22975 0.16935 0.33192 1.00000
  Li6 Li 0.23208 0.72354 0.36516 1.00000
  Li7 Li 0.23069 0.71036 0.86778 1.00000
  Li8 Li 0.22702 0.13350 0.76860 1.00000
  Sb1 Sb 0.72343 0.07689 0.00557 1.00000
  Sb2 Sb 0.23508 0.47658 0.00648 1.00000
  Sb3 Sb 0.23347 0.51346 0.52089 1.00000
  Sb4 Sb 0.72978 0.00217 0.47526 1.00000
  O1 O 0.72947 0.82661 0.92671 1.00000
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