Navigation

HEAS Data Platform · Materials Science Database

LiPm(BiS2)2

Alexandria ALEX

Alex-ID: agm004827770 · Space group: P2/m (#10)

Basic Information

Formula
LiPm(BiS2)2
Alex-ID
agm004827770
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
209.98
ų
Cell a
3.9552
Å
Cell b
8.6857
Å
Cell c
7.5631
Å
α angle
126.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm(BiS2)2
Li
1.00 · 12.5%
Pm
1.00 · 12.5%
Bi
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
-1.1989
eV/atom
Corrected total energy
-40.5271
eV
Raw total energy
-37.8732
eV

Electronic Structure

Indirect band gap
0.3702
eV
Direct band gap
0.4739
eV
DOS at Fermi level
0.0626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

Bi2S3 LiBiS2 Pm2S3 Bi

Computed at

2022-07-17 00:29:34.978284

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: agm004827770).

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 agm004827770
data_agm004827770
_cell_length_a     3.95518
_cell_length_b     8.68570
_cell_length_c     7.56306
_cell_angle_alpha  126.07957
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.98433
_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 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.27776 0.17093 1.00000
  S2 S 0.50000 0.72224 0.82907 1.00000
  S3 S 0.00000 0.28782 0.67237 1.00000
  S4 S 0.00000 0.71218 0.32763 1.00000
Get direct link