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Li6Sb2As

Alexandria ALEX

Alex-ID: agm003501554 · Space group: P-62m (#189)

Basic Information

Formula
Li6Sb2As
Alex-ID
agm003501554
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
166.54
ų
Cell a
3.2403
Å
Cell b
7.7038
Å
Cell c
7.7039
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Sb2As
Li
6.00 · 66.7%
Sb
2.00 · 22.2%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.5873
eV/atom
Corrected total energy
-29.6625
eV
Raw total energy
-29.6625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Li2Sb Li3As Sb

Computed at

2022-02-28 10:59:59.811662

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: agm003501554).

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 agm003501554
data_agm003501554
_cell_length_a     3.24025
_cell_length_b     7.70378
_cell_length_c     7.70390
_cell_angle_alpha  119.99948
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.54301
_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 0.63875 0.00000 1.00000
  Li2 Li 0.50000 0.36113 0.36114 1.00000
  Li3 Li 0.50000 0.99999 0.63886 1.00000
  Li4 Li 0.00000 0.27037 1.00000 1.00000
  Li5 Li 0.00000 0.72974 0.72977 1.00000
  Li6 Li 0.00000 0.99997 0.27023 1.00000
  Sb1 Sb 0.00000 0.33333 0.66664 1.00000
  Sb2 Sb 0.00000 0.66669 0.33336 1.00000
  As1 As 0.50000 0.00008 0.00000 1.00000
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