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LiGd3SnS7

Alexandria ALEX

Alex-ID: agm078633548 · Space group: P6_3 (#173)

Alexandria Database API

Basic Information

Formula
LiGd3SnS7
Alex-ID
agm078633548
Elements
4
Sites
24
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
522.68
ų
Cell a
9.8326
Å
Cell b
9.8326
Å
Cell c
6.2427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGd3SnS7
Li
2.00 · 8.3%
Gd
6.00 · 25.0%
Sn
2.00 · 8.3%
S
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.9517
eV/atom
Corrected total energy
-200.9448
eV
Raw total energy
-191.6563
eV

Electronic Structure

Indirect band gap
1.4029
eV
Direct band gap
1.4029
eV
DOS at Fermi level
-0.0003
Total magnetisation
41.9274
μB

Additional Information

Prototype ID

ABC3D7_1_spg173

Decomposition

SnS2 LiGdS2 Gd2S3

Computed at

2025-01-09 17:52:35

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: agm078633548).

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 agm078633548
data_agm078633548
_cell_length_a     9.83260
_cell_length_b     9.83260
_cell_length_c     6.24266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       522.68144
_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 0.00000 0.00000 0.42623 1.00000
  Li2 Li 0.00000 0.00000 0.92623 1.00000
  Gd1 Gd 0.14982 0.36052 0.73152 1.00000
  Gd2 Gd 0.78929 0.14982 0.23152 1.00000
  Gd3 Gd 0.63948 0.78929 0.73152 1.00000
  Gd4 Gd 0.85018 0.63948 0.23152 1.00000
  Gd5 Gd 0.21071 0.85018 0.73152 1.00000
  Gd6 Gd 0.36052 0.21071 0.23152 1.00000
  Sn1 Sn 0.33333 0.66667 0.29560 1.00000
  Sn2 Sn 0.66667 0.33333 0.79560 1.00000
  S1 S 0.13977 0.89272 0.14670 1.00000
  S2 S 0.24705 0.13977 0.64670 1.00000
  S3 S 0.10728 0.24705 0.14670 1.00000
  S4 S 0.86023 0.10728 0.64670 1.00000
  S5 S 0.75295 0.86023 0.14670 1.00000
  S6 S 0.89272 0.75295 0.64670 1.00000
  S7 S 0.08202 0.56356 0.47303 1.00000
  S8 S 0.51846 0.08202 0.97303 1.00000
  S9 S 0.43644 0.51846 0.47303 1.00000
  S10 S 0.91798 0.43644 0.97303 1.00000
  S11 S 0.48154 0.91798 0.47303 1.00000
  S12 S 0.56356 0.48154 0.97303 1.00000
  S13 S 0.33333 0.66667 0.91238 1.00000
  S14 S 0.66667 0.33333 0.41238 1.00000
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