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SrLiNdS3

Alexandria ALEX

Alex-ID: agm005035145 · Space group: P2_1/m (#11)

Basic Information

Formula
SrLiNdS3
Alex-ID
agm005035145
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
296.46
ų
Cell a
4.0772
Å
Cell b
8.5294
Å
Cell c
8.6950
Å
α angle
101.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiNdS3
Sr
2.00 · 16.7%
Li
2.00 · 16.7%
Nd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-2.2157
eV/atom
Corrected total energy
-68.1043
eV
Raw total energy
-64.1236
eV

Electronic Structure

Indirect band gap
1.7375
eV
Direct band gap
1.7511
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Nd2S3 Li2S SrS

Computed at

2022-07-06 01:41:56.038903

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: agm005035145).

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 agm005035145
data_agm005035145
_cell_length_a     4.07722
_cell_length_b     8.52943
_cell_length_c     8.69502
_cell_angle_alpha  101.35954
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.45783
_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 0.17602 0.22670 1.00000
  Sr2 Sr 0.75000 0.82398 0.77330 1.00000
  Li1 Li 0.25000 0.08445 0.58524 1.00000
  Li2 Li 0.75000 0.91555 0.41476 1.00000
  Nd1 Nd 0.25000 0.66353 0.17473 1.00000
  Nd2 Nd 0.75000 0.33647 0.82527 1.00000
  S1 S 0.75000 0.88673 0.13518 1.00000
  S2 S 0.25000 0.11327 0.86482 1.00000
  S3 S 0.25000 0.80020 0.49673 1.00000
  S4 S 0.75000 0.19980 0.50327 1.00000
  S5 S 0.75000 0.42765 0.16482 1.00000
  S6 S 0.25000 0.57235 0.83518 1.00000
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