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Sr4LiEr3S8

Alexandria ALEX

Alex-ID: agm004727353 · Space group: R-3m (#166)

Basic Information

Formula
Sr4LiEr3S8
Alex-ID
agm004727353
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
377.30
ų
Cell a
8.0707
Å
Cell b
8.1516
Å
Cell c
8.0709
Å
α angle
119.67
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4LiEr3S8
Sr
4.00 · 25.0%
Li
1.00 · 6.3%
Er
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-2.3267
eV/atom
Corrected total energy
-92.6076
eV
Raw total energy
-87.2999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.2785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiEr3S4 SrS

Computed at

2023-02-04 17:33:02.107765

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: agm004727353).

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 agm004727353
data_agm004727353
_cell_length_a     8.07072
_cell_length_b     8.15165
_cell_length_c     8.07086
_cell_angle_alpha  119.67353
_cell_angle_beta   119.99942
_cell_angle_gamma  90.00000
_cell_volume       377.30412
_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
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24299 0.72420 0.98121 1.00000
  S2 S 0.24303 0.72424 0.48606 1.00000
  S3 S 0.25806 0.27417 0.51612 1.00000
  S4 S 0.73822 0.72420 0.98121 1.00000
  S5 S 0.26178 0.27580 0.01879 1.00000
  S6 S 0.74194 0.72583 0.48388 1.00000
  S7 S 0.75697 0.27576 0.51394 1.00000
  S8 S 0.75701 0.27580 0.01879 1.00000
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