Navigation

HEAS Data Platform · Materials Science Database

Li3Sm3Tl2In

Alexandria ALEX

Alex-ID: agm034504141 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3Sm3Tl2In
Alex-ID
agm034504141
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
228.79
ų
Cell a
7.2925
Å
Cell b
7.2925
Å
Cell c
4.9678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sm3Tl2In
Li
3.00 · 33.3%
Sm
3.00 · 33.3%
Tl
2.00 · 22.2%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-30.2028
eV
Raw total energy
-30.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_47_spg189

Decomposition

LiSmTl Li2SmIn SmIn

Computed at

2025-01-02 15:52:51

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: agm034504141).

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 agm034504141
data_agm034504141
_cell_length_a     7.29246
_cell_length_b     7.29246
_cell_length_c     4.96777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       228.79182
_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 0.77544 0.00000 1.00000
  Li2 Li 0.77544 0.00000 0.00000 1.00000
  Li3 Li 0.22456 0.22456 0.00000 1.00000
  Sm1 Sm 0.56739 0.56739 0.50000 1.00000
  Sm2 Sm 0.43261 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.43261 0.50000 1.00000
  Tl1 Tl 0.33333 0.66667 0.00000 1.00000
  Tl2 Tl 0.66667 0.33333 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
Get direct link