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Li3SmTe3

Alexandria ALEX

Alex-ID: agm005957764 · Space group: R-3 (#148)

Basic Information

Formula
Li3SmTe3
Alex-ID
agm005957764
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
402.12
ų
Cell a
7.9670
Å
Cell b
7.9670
Å
Cell c
8.6413
Å
α angle
62.55
°
β angle
62.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3SmTe3
Li
6.00 · 42.9%
Sm
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.1713
eV/atom
Corrected total energy
-56.1788
eV
Raw total energy
-56.1788
eV

Electronic Structure

Indirect band gap
1.6899
eV
Direct band gap
2.1770
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

LiSmTe2 Li2Te

Computed at

2023-08-06 04:54:51.165799

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: agm005957764).

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 agm005957764
data_agm005957764
_cell_length_a     7.96700
_cell_length_b     7.96700
_cell_length_c     8.64130
_cell_angle_alpha  62.54936
_cell_angle_beta   62.54936
_cell_angle_gamma  60.00000
_cell_volume       402.11997
_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 0.43171 0.80482 0.63606 1.00000
  Li2 Li 0.80482 0.12741 0.63606 1.00000
  Li3 Li 0.12741 0.43171 0.63606 1.00000
  Li4 Li 0.87259 0.56829 0.36394 1.00000
  Li5 Li 0.19518 0.87259 0.36394 1.00000
  Li6 Li 0.56829 0.19518 0.36394 1.00000
  Sm1 Sm 0.33418 0.33418 0.99747 1.00000
  Sm2 Sm 0.66582 0.66582 0.00253 1.00000
  Te1 Te 0.26876 0.56275 0.24776 1.00000
  Te2 Te 0.92073 0.26876 0.24776 1.00000
  Te3 Te 0.56275 0.92073 0.24776 1.00000
  Te4 Te 0.43725 0.07927 0.75224 1.00000
  Te5 Te 0.07927 0.73124 0.75224 1.00000
  Te6 Te 0.73124 0.43725 0.75224 1.00000
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