Navigation

HEAS Data Platform · Materials Science Database

Li3Mg5SnSb3

Alexandria ALEX

Alex-ID: agm008947697 · Space group: R3m (#160)

Basic Information

Formula
Li3Mg5SnSb3
Alex-ID
agm008947697
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
302.64
ų
Cell a
15.6916
Å
Cell b
15.6916
Å
Cell c
15.6916
Å
α angle
17.43
°
β angle
17.43
°
γ angle
17.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mg5SnSb3
Li
3.00 · 25.0%
Mg
5.00 · 41.7%
Sn
1.00 · 8.3%
Sb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.4491
eV/atom
Corrected total energy
-35.4738
eV
Raw total energy
-35.4738
eV

Electronic Structure

Indirect band gap
0.5653
eV
Direct band gap
1.1172
eV
DOS at Fermi level
0.0176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D5_4_spg160

Decomposition

LiMgSb Mg2Sn

Computed at

2025-02-02 09:01:51

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: agm008947697).

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 agm008947697
data_agm008947697
_cell_length_a     15.69157
_cell_length_b     15.69157
_cell_length_c     15.69157
_cell_angle_alpha  17.43308
_cell_angle_beta   17.43308
_cell_angle_gamma  17.43308
_cell_volume       302.64010
_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 0.37522 0.37522 0.37522 1.00000
  Li2 Li 0.12486 0.12486 0.12486 1.00000
  Li3 Li 0.87440 0.87440 0.87440 1.00000
  Mg1 Mg 0.49881 0.49881 0.49881 1.00000
  Mg2 Mg 0.25033 0.25033 0.25033 1.00000
  Mg3 Mg 0.00071 0.00071 0.00071 1.00000
  Mg4 Mg 0.74940 0.74940 0.74940 1.00000
  Mg5 Mg 0.62641 0.62641 0.62641 1.00000
  Sn1 Sn 0.31270 0.31270 0.31270 1.00000
  Sb1 Sb 0.06304 0.06304 0.06304 1.00000
  Sb2 Sb 0.81220 0.81220 0.81220 1.00000
  Sb3 Sb 0.56157 0.56157 0.56157 1.00000
Get direct link