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LiSm2Te3

Alexandria ALEX

Alex-ID: agm003418404 · Space group: Immm (#71)

Basic Information

Formula
LiSm2Te3
Alex-ID
agm003418404
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.49
ų
Cell a
4.3711
Å
Cell b
6.2623
Å
Cell c
7.6197
Å
α angle
114.26
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm2Te3
Li
1.00 · 16.7%
Sm
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.3371
eV/atom
Corrected total energy
-28.8084
eV
Raw total energy
-28.8084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

LiSmTe2 Li2Te Sm5Te6

Computed at

2022-02-13 12:52:17.067418

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: agm003418404).

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 agm003418404
data_agm003418404
_cell_length_a     4.37112
_cell_length_b     6.26228
_cell_length_c     7.61966
_cell_angle_alpha  114.26319
_cell_angle_beta   106.66836
_cell_angle_gamma  90.00000
_cell_volume       180.49390
_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 0.50000 0.00000 1.00000
  Sm1 Sm 0.66891 0.16891 0.33781 1.00000
  Sm2 Sm 0.33109 0.83109 0.66219 1.00000
  Te1 Te 0.34291 0.34291 0.68582 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.65709 0.65709 0.31418 1.00000
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