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SrLi3Sb2

Alexandria ALEX

Alex-ID: agm071621809 · Space group: P6/mmm (#191)

Basic Information

Formula
SrLi3Sb2
Alex-ID
agm071621809
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
151.28
ų
Cell a
6.2130
Å
Cell b
6.2130
Å
Cell c
4.5252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi3Sb2
Sr
1.00 · 16.7%
Li
3.00 · 50.0%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2588
eV/atom
Formation energy
-0.5090
eV/atom
Corrected total energy
-18.7299
eV
Raw total energy
-18.7299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4640
Total magnetisation
0.4018
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Li2Sb Sr3(LiSb)4 Li3Sb

Computed at

2025-04-13 19:16:57

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: agm071621809).

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 agm071621809
data_agm071621809
_cell_length_a     6.21300
_cell_length_b     6.21300
_cell_length_c     4.52522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       151.27705
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.00000 1.00000
  Sb2 Sb 0.33333 0.66667 0.00000 1.00000
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