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LiSb6Os

Alexandria ALEX

Alex-ID: agm005803099 · Space group: C2/m (#12)

Basic Information

Formula
LiSb6Os
Alex-ID
agm005803099
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.70
ų
Cell a
8.1626
Å
Cell b
8.1626
Å
Cell c
8.4437
Å
α angle
107.79
°
β angle
108.80
°
γ angle
110.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSb6Os
Li
2.00 · 12.5%
Sb
12.00 · 75.0%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-75.7035
eV
Raw total energy
-75.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
6.8261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Sb2Os Li2Sb Sb

Computed at

2023-07-24 23:00:42.457811

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: agm005803099).

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 agm005803099
data_agm005803099
_cell_length_a     8.16264
_cell_length_b     8.16264
_cell_length_c     8.44370
_cell_angle_alpha  107.79298
_cell_angle_beta   108.79549
_cell_angle_gamma  110.52493
_cell_volume       439.70311
_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 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.15432 0.62595 0.78027 1.00000
  Sb2 Sb 0.84568 0.37405 0.21973 1.00000
  Sb3 Sb 0.85485 0.67353 0.52837 1.00000
  Sb4 Sb 0.14515 0.32647 0.47163 1.00000
  Sb5 Sb 0.81516 0.15742 0.64555 1.00000
  Sb6 Sb 0.18484 0.84258 0.35445 1.00000
  Sb7 Sb 0.48813 0.83039 0.64555 1.00000
  Sb8 Sb 0.51187 0.16961 0.35445 1.00000
  Sb9 Sb 0.67164 0.80733 0.16561 1.00000
  Sb10 Sb 0.32836 0.19267 0.83439 1.00000
  Sb11 Sb 0.64172 0.50603 0.83439 1.00000
  Sb12 Sb 0.35828 0.49397 0.16561 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
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