Navigation

HEAS Data Platform · Materials Science Database

Pm2SmS3

Alexandria ALEX

Alex-ID: agm012198166 · Space group: C2/m (#12)

Basic Information

Formula
Pm2SmS3
Alex-ID
agm012198166
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.52
ų
Cell a
6.9774
Å
Cell b
6.9774
Å
Cell c
6.9688
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmS3
Pm
4.00 · 33.3%
Sm
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-2.3658
eV/atom
Corrected total energy
-81.6035
eV
Raw total energy
-77.6228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.0908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Pm4SmS5 PmSm4S5

Computed at

2025-03-02 03:49:07

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: agm012198166).

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 agm012198166
data_agm012198166
_cell_length_a     6.97745
_cell_length_b     6.97745
_cell_length_c     6.96878
_cell_angle_alpha  80.42193
_cell_angle_beta   99.57807
_cell_angle_gamma  59.83503
_cell_volume       276.52497
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.83385 0.83385 0.50000 1.00000
  Pm4 Pm 0.16615 0.16615 0.50000 1.00000
  Sm1 Sm 0.66650 0.66650 0.00000 1.00000
  Sm2 Sm 0.33350 0.33350 0.00000 1.00000
  S1 S 0.74815 0.25185 0.24828 1.00000
  S2 S 0.25185 0.74815 0.75172 1.00000
  S3 S 0.08279 0.58255 0.24858 1.00000
  S4 S 0.41745 0.91721 0.24858 1.00000
  S5 S 0.58255 0.08279 0.75142 1.00000
  S6 S 0.91721 0.41745 0.75142 1.00000
Get direct link