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LiPaTlS3

Alexandria ALEX

Alex-ID: agm005035131 · Space group: P2_1/m (#11)

Basic Information

Formula
LiPaTlS3
Alex-ID
agm005035131
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
314.56
ų
Cell a
4.0668
Å
Cell b
8.8643
Å
Cell c
9.0549
Å
α angle
105.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPaTlS3
Li
2.00 · 16.7%
Pa
2.00 · 16.7%
Tl
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-1.5705
eV/atom
Corrected total energy
-71.1685
eV
Raw total energy
-67.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
10.2306
Total magnetisation
2.0191
μB

Additional Information

Prototype ID

ABCD3_492_spg11

Decomposition

PaS2 Li3PaS4 LiPa2(TlS3)2 Tl

Computed at

2022-07-06 01:54:07.864491

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: agm005035131).

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 agm005035131
data_agm005035131
_cell_length_a     4.06679
_cell_length_b     8.86434
_cell_length_c     9.05492
_cell_angle_alpha  105.49537
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.55999
_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 0.25000 0.07544 0.59553 1.00000
  Li2 Li 0.75000 0.92456 0.40447 1.00000
  Pa1 Pa 0.25000 0.67341 0.15615 1.00000
  Pa2 Pa 0.75000 0.32659 0.84385 1.00000
  Tl1 Tl 0.25000 0.20210 0.24944 1.00000
  Tl2 Tl 0.75000 0.79790 0.75056 1.00000
  S1 S 0.75000 0.86649 0.12618 1.00000
  S2 S 0.25000 0.13351 0.87382 1.00000
  S3 S 0.25000 0.79966 0.45597 1.00000
  S4 S 0.75000 0.20034 0.54403 1.00000
  S5 S 0.75000 0.46208 0.15721 1.00000
  S6 S 0.25000 0.53792 0.84279 1.00000
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