Navigation

HEAS Data Platform · Materials Science Database

Li3Pm(YS3)2

Alexandria ALEX

Alex-ID: agm004628652 · Space group: C2/m (#12)

Basic Information

Formula
Li3Pm(YS3)2
Alex-ID
agm004628652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.51
ų
Cell a
6.8508
Å
Cell b
6.8508
Å
Cell c
6.5943
Å
α angle
99.93
°
β angle
99.93
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pm(YS3)2
Li
3.00 · 25.0%
Pm
1.00 · 8.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-2.1639
eV/atom
Corrected total energy
-74.1493
eV
Raw total energy
-70.1686
eV

Electronic Structure

Indirect band gap
1.9948
eV
Direct band gap
2.3762
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiYS2 Pm2S3 Li2S

Computed at

2022-06-27 19:01:54.474094

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: agm004628652).

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 agm004628652
data_agm004628652
_cell_length_a     6.85083
_cell_length_b     6.85083
_cell_length_c     6.59428
_cell_angle_alpha  99.92616
_cell_angle_beta   99.92616
_cell_angle_gamma  120.02857
_cell_volume       251.51134
_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 0.16972 0.83028 0.50000 1.00000
  Li2 Li 0.83028 0.16972 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33355 0.66645 0.00000 1.00000
  Y2 Y 0.66645 0.33355 0.00000 1.00000
  S1 S 0.91637 0.57645 0.74804 1.00000
  S2 S 0.74419 0.74419 0.25328 1.00000
  S3 S 0.08363 0.42355 0.25196 1.00000
  S4 S 0.57645 0.91637 0.74804 1.00000
  S5 S 0.25581 0.25581 0.74672 1.00000
  S6 S 0.42355 0.08363 0.25196 1.00000
Get direct link