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Li2SmTl3

Alexandria ALEX

Alex-ID: agm034110908 · Space group: P4/mmm (#123)

Basic Information

Formula
Li2SmTl3
Alex-ID
agm034110908
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.62
ų
Cell a
3.5923
Å
Cell b
3.5923
Å
Cell c
10.9743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SmTl3
Li
2.00 · 33.3%
Sm
1.00 · 16.7%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.2694
eV/atom
Corrected total energy
-17.2664
eV
Raw total energy
-17.2664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1280
eV
DOS at Fermi level
3.3074
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_4614_spg10

Decomposition

Li4Tl3 LiSmTl2 SmTl3

Computed at

2025-04-14 02:33:47

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: agm034110908).

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 agm034110908
data_agm034110908
_cell_length_a     3.59233
_cell_length_b     3.59233
_cell_length_c     10.97426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.62114
_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 0.84778 1.00000
  Li2 Li 0.00000 0.00000 0.15222 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.69680 1.00000
  Tl3 Tl 0.50000 0.50000 0.30320 1.00000
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