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Li(SmTl)3

Alexandria ALEX

Alex-ID: agm003545331 · Space group: C2/m (#12)

Basic Information

Formula
Li(SmTl)3
Alex-ID
agm003545331
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.83
ų
Cell a
6.8531
Å
Cell b
6.8531
Å
Cell c
8.9053
Å
α angle
93.40
°
β angle
93.40
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SmTl)3
Li
2.00 · 14.3%
Sm
6.00 · 42.9%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.2289
eV/atom
Corrected total energy
-49.5710
eV
Raw total energy
-49.5710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.5843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

LiSmTl SmTl

Computed at

2022-04-27 10:58:32.576926

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: agm003545331).

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 agm003545331
data_agm003545331
_cell_length_a     6.85314
_cell_length_b     6.85314
_cell_length_c     8.90534
_cell_angle_alpha  93.40019
_cell_angle_beta   93.40019
_cell_angle_gamma  106.12599
_cell_volume       399.82610
_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 0.72552 0.72552 0.95867 1.00000
  Li2 Li 0.27448 0.27448 0.04133 1.00000
  Sm1 Sm 0.61565 0.61565 0.33732 1.00000
  Sm2 Sm 0.17622 0.82378 0.50000 1.00000
  Sm3 Sm 0.82378 0.17622 0.50000 1.00000
  Sm4 Sm 0.24945 0.75055 0.00000 1.00000
  Sm5 Sm 0.75055 0.24945 0.00000 1.00000
  Sm6 Sm 0.38435 0.38435 0.66268 1.00000
  Tl1 Tl 0.95886 0.95886 0.20090 1.00000
  Tl2 Tl 0.88533 0.55282 0.72606 1.00000
  Tl3 Tl 0.55282 0.88533 0.72606 1.00000
  Tl4 Tl 0.11467 0.44718 0.27394 1.00000
  Tl5 Tl 0.44718 0.11467 0.27394 1.00000
  Tl6 Tl 0.04114 0.04114 0.79910 1.00000
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