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Li3Y(ErS3)2

Alexandria ALEX

Alex-ID: agm030723367 · Space group: C2/m (#12)

Basic Information

Formula
Li3Y(ErS3)2
Alex-ID
agm030723367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.65
ų
Cell a
8.5632
Å
Cell b
8.5632
Å
Cell c
7.6332
Å
α angle
78.66
°
β angle
78.66
°
γ angle
26.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Y(ErS3)2
Li
3.00 · 25.0%
Y
1.00 · 8.3%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-2.1875
eV/atom
Corrected total energy
-72.3449
eV
Raw total energy
-68.3641
eV

Electronic Structure

Indirect band gap
1.9884
eV
Direct band gap
2.1794
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Li3Y(ErS3)2

Computed at

2024-11-07 21:13:49.357680

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: agm030723367).

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 agm030723367
data_agm030723367
_cell_length_a     8.56319
_cell_length_b     8.56319
_cell_length_c     7.63318
_cell_angle_alpha  78.65800
_cell_angle_beta   78.65800
_cell_angle_gamma  26.27261
_cell_volume       242.65450
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.83322 0.83322 0.83221 1.00000
  Li3 Li 0.16678 0.16678 0.16779 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.83304 0.83304 0.33378 1.00000
  Er2 Er 0.16696 0.16696 0.66622 1.00000
  S1 S 0.33251 0.33251 0.08545 1.00000
  S2 S 0.66702 0.66702 0.41770 1.00000
  S3 S 0.66749 0.66749 0.91455 1.00000
  S4 S 0.00067 0.00067 0.74773 1.00000
  S5 S 0.99933 0.99933 0.25227 1.00000
  S6 S 0.33298 0.33298 0.58230 1.00000
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