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LiSm5Tl4

Alexandria ALEX

Alex-ID: agm003646563 · Space group: P4/mmm (#123)

Basic Information

Formula
LiSm5Tl4
Alex-ID
agm003646563
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
283.19
ų
Cell a
3.7107
Å
Cell b
3.7107
Å
Cell c
20.5671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm5Tl4
Li
1.00 · 10.0%
Sm
5.00 · 50.0%
Tl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.2903
eV/atom
Corrected total energy
-37.8995
eV
Raw total energy
-37.8995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
6.7044
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Sm5Tl3 LiSmTl SmTl

Computed at

2022-04-06 19:42:07.697504

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: agm003646563).

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 agm003646563
data_agm003646563
_cell_length_a     3.71067
_cell_length_b     3.71067
_cell_length_c     20.56708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.18961
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.09479 1.00000
  Sm2 Sm 0.50000 0.50000 0.29570 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.70430 1.00000
  Sm5 Sm 0.50000 0.50000 0.90521 1.00000
  Tl1 Tl 0.00000 0.00000 0.19113 1.00000
  Tl2 Tl 0.00000 0.00000 0.39743 1.00000
  Tl3 Tl 0.00000 0.00000 0.60257 1.00000
  Tl4 Tl 0.00000 0.00000 0.80887 1.00000
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