Navigation

HEAS Data Platform · Materials Science Database

Li3Er(SbTe3)2

Alexandria ALEX

Alex-ID: agm046726136 · Space group: C2/m (#12)

Basic Information

Formula
Li3Er(SbTe3)2
Alex-ID
agm046726136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.96
ų
Cell a
7.5310
Å
Cell b
7.5310
Å
Cell c
7.4614
Å
α angle
80.40
°
β angle
99.60
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Er(SbTe3)2
Li
3.00 · 25.0%
Er
1.00 · 8.3%
Sb
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.7172
eV/atom
Corrected total energy
-46.0060
eV
Raw total energy
-46.0060
eV

Electronic Structure

Indirect band gap
1.1018
eV
Direct band gap
1.4340
eV
DOS at Fermi level
-0.0021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

LiErTe2 Li2Te Sb2Te3

Computed at

2024-10-28 13:18:06

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: agm046726136).

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 agm046726136
data_agm046726136
_cell_length_a     7.53097
_cell_length_b     7.53097
_cell_length_c     7.46138
_cell_angle_alpha  80.40257
_cell_angle_beta   99.59743
_cell_angle_gamma  59.86708
_cell_volume       344.95562
_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 0.17846 0.17846 0.50000 1.00000
  Li2 Li 0.82154 0.82154 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33486 0.33486 0.00000 1.00000
  Sb2 Sb 0.66514 0.66514 0.00000 1.00000
  Te1 Te 0.41624 0.91632 0.25339 1.00000
  Te2 Te 0.24800 0.75200 0.74281 1.00000
  Te3 Te 0.58376 0.08368 0.74661 1.00000
  Te4 Te 0.08368 0.58376 0.25339 1.00000
  Te5 Te 0.75200 0.24800 0.25719 1.00000
  Te6 Te 0.91632 0.41624 0.74661 1.00000
Get direct link