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LiPtS2

Alexandria ALEX

Alex-ID: agm005688327 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiPtS2
Alex-ID
agm005688327
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
271.20
ų
Cell a
5.0106
Å
Cell b
5.0153
Å
Cell c
10.7920
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPtS2
Li
4.00 · 25.0%
Pt
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.9228
eV/atom
Corrected total energy
-79.7920
eV
Raw total energy
-74.4843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
6.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7758_spg15

Decomposition

PtS2 PtS Li2S

Computed at

2023-07-12 05:39:57.589638

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: agm005688327).

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 agm005688327
data_agm005688327
_cell_length_a     5.01064
_cell_length_b     5.01529
_cell_length_c     10.79199
_cell_angle_alpha  89.95754
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.20070
_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 0.25003 0.99981 0.37509 1.00000
  Li2 Li 0.74997 0.00019 0.62491 1.00000
  Li3 Li 0.25003 0.50019 0.12491 1.00000
  Li4 Li 0.74997 0.49981 0.87509 1.00000
  Pt1 Pt 0.24999 0.50007 0.62503 1.00000
  Pt2 Pt 0.75001 0.49993 0.37497 1.00000
  Pt3 Pt 0.24999 0.99993 0.87497 1.00000
  Pt4 Pt 0.75001 0.00007 0.12503 1.00000
  S1 S 0.74997 0.99976 0.90520 1.00000
  S2 S 0.25003 0.00024 0.09480 1.00000
  S3 S 0.74997 0.50024 0.59480 1.00000
  S4 S 0.25003 0.49976 0.40520 1.00000
  S5 S 0.75004 0.50012 0.15512 1.00000
  S6 S 0.24996 0.49988 0.84488 1.00000
  S7 S 0.75004 0.99988 0.34488 1.00000
  S8 S 0.24996 0.00012 0.65512 1.00000
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