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PrSm2S3

Alexandria ALEX

Alex-ID: agm012115377 · Space group: C2/m (#12)

Basic Information

Formula
PrSm2S3
Alex-ID
agm012115377
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.96
ų
Cell a
7.0032
Å
Cell b
7.0032
Å
Cell c
7.0033
Å
α angle
80.43
°
β angle
99.57
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2S3
Pr
2.00 · 16.7%
Sm
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-2.3555
eV/atom
Corrected total energy
-81.4929
eV
Raw total energy
-77.5122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
5.2076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Pr3SmS4 PrSm4S5

Computed at

2025-02-13 09:17:55

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: agm012115377).

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 agm012115377
data_agm012115377
_cell_length_a     7.00325
_cell_length_b     7.00325
_cell_length_c     7.00331
_cell_angle_alpha  80.42878
_cell_angle_beta   99.57122
_cell_angle_gamma  59.82991
_cell_volume       279.96166
_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
  Pr1 Pr 0.66677 0.66677 0.00000 1.00000
  Pr2 Pr 0.33323 0.33323 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.83139 0.83139 0.50000 1.00000
  Sm4 Sm 0.16861 0.16861 0.50000 1.00000
  S1 S 0.75731 0.24269 0.25685 1.00000
  S2 S 0.24269 0.75731 0.74315 1.00000
  S3 S 0.08502 0.58635 0.25524 1.00000
  S4 S 0.41365 0.91498 0.25524 1.00000
  S5 S 0.58635 0.08502 0.74476 1.00000
  S6 S 0.91498 0.41365 0.74476 1.00000
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