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LiSc5Te6

Alexandria ALEX

Alex-ID: agm003676901 · Space group: C2/m (#12)

Basic Information

Formula
LiSc5Te6
Alex-ID
agm003676901
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.28
ų
Cell a
7.2203
Å
Cell b
7.1990
Å
Cell c
7.1938
Å
α angle
59.98
°
β angle
80.41
°
γ angle
70.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc5Te6
Li
1.00 · 8.3%
Sc
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-1.1468
eV/atom
Corrected total energy
-66.1828
eV
Raw total energy
-66.1828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
7.2987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

ScTe LiScTe2

Computed at

2022-04-09 23:21:22.086508

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: agm003676901).

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 agm003676901
data_agm003676901
_cell_length_a     7.22030
_cell_length_b     7.19900
_cell_length_c     7.19385
_cell_angle_alpha  59.97629
_cell_angle_beta   80.40989
_cell_angle_gamma  70.55156
_cell_volume       305.28163
_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 0.00000 1.00000
  Sc1 Sc 0.50000 0.16747 0.66507 1.00000
  Sc2 Sc 1.00000 0.33547 0.32906 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.66453 0.67094 1.00000
  Sc5 Sc 0.50000 0.83253 0.33493 1.00000
  Te1 Te 0.75241 0.08183 0.32920 1.00000
  Te2 Te 0.24759 0.58897 0.32920 1.00000
  Te3 Te 0.24708 0.24540 1.00000 1.00000
  Te4 Te 0.75292 0.75460 0.00000 1.00000
  Te5 Te 0.75241 0.41103 0.67080 1.00000
  Te6 Te 0.24759 0.91817 0.67080 1.00000
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