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Li2Dy(SnTe2)3

Alexandria ALEX

Alex-ID: agm004635357 · Space group: C2/m (#12)

Basic Information

Formula
Li2Dy(SnTe2)3
Alex-ID
agm004635357
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.69
ų
Cell a
7.5743
Å
Cell b
7.5743
Å
Cell c
7.7299
Å
α angle
99.39
°
β angle
99.39
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Dy(SnTe2)3
Li
2.00 · 16.7%
Dy
1.00 · 8.3%
Sn
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.6617
eV/atom
Corrected total energy
-47.2300
eV
Raw total energy
-47.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiDyTe2 LiTe3 Li2Te SnTe

Computed at

2022-06-27 18:04:22.834744

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: agm004635357).

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 agm004635357
data_agm004635357
_cell_length_a     7.57435
_cell_length_b     7.57435
_cell_length_c     7.72987
_cell_angle_alpha  99.38622
_cell_angle_beta   99.38622
_cell_angle_gamma  120.08249
_cell_volume       362.69385
_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 0.32776 0.67224 0.00000 1.00000
  Li2 Li 0.67224 0.32776 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.16150 0.83850 0.50000 1.00000
  Sn2 Sn 0.83850 0.16150 0.50000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.91990 0.58727 0.76253 1.00000
  Te2 Te 0.74601 0.74601 0.24041 1.00000
  Te3 Te 0.08010 0.41273 0.23747 1.00000
  Te4 Te 0.58727 0.91990 0.76253 1.00000
  Te5 Te 0.25399 0.25399 0.75959 1.00000
  Te6 Te 0.41273 0.08010 0.23747 1.00000
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