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Li2Er(SnTe2)3

Alexandria ALEX

Alex-ID: agm004635356 · Space group: C2/m (#12)

Basic Information

Formula
Li2Er(SnTe2)3
Alex-ID
agm004635356
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.84
ų
Cell a
7.5682
Å
Cell b
7.5682
Å
Cell c
7.7050
Å
α angle
99.41
°
β angle
99.41
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er(SnTe2)3
Li
2.00 · 16.7%
Er
1.00 · 8.3%
Sn
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.6586
eV/atom
Corrected total energy
-47.1519
eV
Raw total energy
-47.1519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiTe3 LiErTe2 Li2Te SnTe

Computed at

2022-06-27 18:07:41.581966

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: agm004635356).

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 agm004635356
data_agm004635356
_cell_length_a     7.56823
_cell_length_b     7.56823
_cell_length_c     7.70503
_cell_angle_alpha  99.41042
_cell_angle_beta   99.41042
_cell_angle_gamma  120.08214
_cell_volume       360.83619
_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 0.32798 0.67202 0.00000 1.00000
  Li2 Li 0.67202 0.32798 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.16156 0.83844 0.50000 1.00000
  Sn2 Sn 0.83844 0.16156 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92034 0.58906 0.76399 1.00000
  Te2 Te 0.74694 0.74694 0.23942 1.00000
  Te3 Te 0.07966 0.41094 0.23601 1.00000
  Te4 Te 0.58906 0.92034 0.76399 1.00000
  Te5 Te 0.25306 0.25306 0.76058 1.00000
  Te6 Te 0.41094 0.07966 0.23601 1.00000
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