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SrLiDyS3

Alexandria ALEX

Alex-ID: agm005035155 · Space group: P2_1/m (#11)

Basic Information

Formula
SrLiDyS3
Alex-ID
agm005035155
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
280.40
ų
Cell a
3.9989
Å
Cell b
8.3429
Å
Cell c
8.6360
Å
α angle
103.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiDyS3
Sr
2.00 · 16.7%
Li
2.00 · 16.7%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-2.2497
eV/atom
Corrected total energy
-68.1753
eV
Raw total energy
-64.1945
eV

Electronic Structure

Indirect band gap
1.8118
eV
Direct band gap
1.8616
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

LiDyS2 SrS

Computed at

2022-07-06 01:40:51.676400

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: agm005035155).

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 agm005035155
data_agm005035155
_cell_length_a     3.99893
_cell_length_b     8.34294
_cell_length_c     8.63597
_cell_angle_alpha  103.29565
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.39737
_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 0.25000 0.18728 0.23445 1.00000
  Sr2 Sr 0.75000 0.81272 0.76555 1.00000
  Li1 Li 0.25000 0.08566 0.58754 1.00000
  Li2 Li 0.75000 0.91434 0.41246 1.00000
  Dy1 Dy 0.25000 0.66838 0.16669 1.00000
  Dy2 Dy 0.75000 0.33162 0.83331 1.00000
  S1 S 0.75000 0.88620 0.13296 1.00000
  S2 S 0.25000 0.11380 0.86704 1.00000
  S3 S 0.25000 0.79135 0.48741 1.00000
  S4 S 0.75000 0.20865 0.51259 1.00000
  S5 S 0.75000 0.43890 0.16406 1.00000
  S6 S 0.25000 0.56110 0.83594 1.00000
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