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Li3(DyS2)2

Alexandria ALEX

Alex-ID: agm005693492 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3(DyS2)2
Alex-ID
agm005693492
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
193.80
ų
Cell a
3.8687
Å
Cell b
3.8687
Å
Cell c
14.9525
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(DyS2)2
Li
3.00 · 33.3%
Dy
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-1.9200
eV/atom
Corrected total energy
-48.7385
eV
Raw total energy
-46.0847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
2.8068
Total magnetisation
0.5154
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

LiDy3S4 Li2S LiDyS2

Computed at

2023-06-27 09:12:45.404364

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: agm005693492).

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 agm005693492
data_agm005693492
_cell_length_a     3.86866
_cell_length_b     3.86866
_cell_length_c     14.95245
_cell_angle_alpha  90.04929
_cell_angle_beta   89.95070
_cell_angle_gamma  120.00140
_cell_volume       193.80225
_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 0.66581 0.33419 0.38612 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.33419 0.66581 0.61388 1.00000
  Dy1 Dy 0.66720 0.33280 0.79527 1.00000
  Dy2 Dy 0.33280 0.66720 0.20473 1.00000
  S1 S 0.33362 0.66638 0.89810 1.00000
  S2 S 0.99922 0.00077 0.31726 1.00000
  S3 S 0.00078 0.99923 0.68274 1.00000
  S4 S 0.66638 0.33362 0.10190 1.00000
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