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LiSm3Tl2

Alexandria ALEX

Alex-ID: agm003418993 · Space group: Ibam (#72)

Basic Information

Formula
LiSm3Tl2
Alex-ID
agm003418993
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
350.18
ų
Cell a
6.6134
Å
Cell b
6.5269
Å
Cell c
9.3487
Å
α angle
110.43
°
β angle
110.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm3Tl2
Li
2.00 · 16.7%
Sm
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-44.3522
eV
Raw total energy
-44.3521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
6.1575
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C3_1407_spg72

Decomposition

Sm5Tl3 LiSmTl Sm

Computed at

2022-02-13 12:55:40.962416

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: agm003418993).

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 agm003418993
data_agm003418993
_cell_length_a     6.61337
_cell_length_b     6.52687
_cell_length_c     9.34875
_cell_angle_alpha  110.43089
_cell_angle_beta   110.71400
_cell_angle_gamma  90.00000
_cell_volume       350.17881
_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 0.25000 0.00000 1.00000
  Li2 Li 0.00000 0.75000 0.00000 1.00000
  Sm1 Sm 0.40845 0.67744 0.35488 1.00000
  Sm2 Sm 0.59155 0.32256 0.64512 1.00000
  Sm3 Sm 0.05357 0.82256 0.64512 1.00000
  Sm4 Sm 0.94643 0.17744 0.35488 1.00000
  Sm5 Sm 0.50000 0.75000 0.00000 1.00000
  Sm6 Sm 0.50000 0.25000 0.00000 1.00000
  Tl1 Tl 0.36823 0.12950 0.25900 1.00000
  Tl2 Tl 0.63177 0.87050 0.74100 1.00000
  Tl3 Tl 0.10923 0.37050 0.74100 1.00000
  Tl4 Tl 0.89077 0.62950 0.25900 1.00000
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