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Li3(ErS2)2

Alexandria ALEX

Alex-ID: agm005693463 · Space group: P-3m1 (#164)

Basic Information

Formula
Li3(ErS2)2
Alex-ID
agm005693463
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
192.02
ų
Cell a
3.8317
Å
Cell b
3.8317
Å
Cell c
15.1020
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(ErS2)2
Li
3.00 · 33.3%
Er
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-1.9250
eV/atom
Corrected total energy
-48.7019
eV
Raw total energy
-46.0480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

LiErS2 LiEr3S4 Li2S

Computed at

2023-06-27 09:19:28.646644

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: agm005693463).

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 agm005693463
data_agm005693463
_cell_length_a     3.83174
_cell_length_b     3.83174
_cell_length_c     15.10199
_cell_angle_alpha  90.03755
_cell_angle_beta   89.96244
_cell_angle_gamma  120.00138
_cell_volume       192.02203
_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 0.66603 0.33397 0.38770 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.33397 0.66603 0.61230 1.00000
  Er1 Er 0.66700 0.33300 0.79708 1.00000
  Er2 Er 0.33300 0.66700 0.20292 1.00000
  S1 S 0.33349 0.66651 0.89838 1.00000
  S2 S 0.99947 0.00053 0.31156 1.00000
  S3 S 0.00053 0.99947 0.68844 1.00000
  S4 S 0.66651 0.33349 0.10162 1.00000
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