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LiPa(SbS3)2

Alexandria ALEX

Alex-ID: agm004959554 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
LiPa(SbS3)2
Alex-ID
agm004959554
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
261.39
ų
Cell a
6.9884
Å
Cell b
6.9893
Å
Cell c
7.3808
Å
α angle
61.73
°
β angle
61.74
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPa(SbS3)2
Li
1.00 · 10.0%
Pa
1.00 · 10.0%
Sb
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.2404
eV/atom
Corrected total energy
-56.8261
eV
Raw total energy
-52.8454
eV

Electronic Structure

Indirect band gap
1.5348
eV
Direct band gap
1.5442
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Li3PaS4 PaSbS4 Sb2S3

Computed at

2022-07-26 21:43:30.737615

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: agm004959554).

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 agm004959554
data_agm004959554
_cell_length_a     6.98835
_cell_length_b     6.98927
_cell_length_c     7.38080
_cell_angle_alpha  61.73236
_cell_angle_beta   61.74163
_cell_angle_gamma  59.99548
_cell_volume       261.39447
_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 0.81432 0.81437 0.55704 1.00000
  Pa1 Pa 0.32503 0.32502 0.02486 1.00000
  Sb1 Sb 0.50628 0.50629 0.48118 1.00000
  Sb2 Sb 0.00153 0.00161 0.99527 1.00000
  S1 S 0.60325 0.18931 0.24479 1.00000
  S2 S 0.18928 0.96266 0.24488 1.00000
  S3 S 0.96271 0.60317 0.24479 1.00000
  S4 S 0.45040 0.69222 0.74073 1.00000
  S5 S 0.69220 0.11654 0.74088 1.00000
  S6 S 0.11659 0.45041 0.74078 1.00000
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