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PrThS3

Alexandria ALEX

Alex-ID: agm003710142 · Space group: C2/m (#12)

Basic Information

Formula
PrThS3
Alex-ID
agm003710142
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.89
ų
Cell a
4.7878
Å
Cell b
8.0111
Å
Cell c
8.0961
Å
α angle
97.04
°
β angle
90.00
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThS3
Pr
2.00 · 20.0%
Th
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-2.1832
eV/atom
Corrected total energy
-71.0092
eV
Raw total energy
-67.0284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1615
eV
DOS at Fermi level
4.5680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1988_spg12

Decomposition

Pr2ThS5 Th7S12 Pr4ThS5

Computed at

2022-04-18 01:18:32.063177

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: agm003710142).

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 agm003710142
data_agm003710142
_cell_length_a     4.78783
_cell_length_b     8.01109
_cell_length_c     8.09613
_cell_angle_alpha  97.03554
_cell_angle_beta   90.00000
_cell_angle_gamma  107.38707
_cell_volume       293.89307
_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 0.36511 0.73022 0.62450 1.00000
  Pr2 Pr 0.63489 0.26978 0.37550 1.00000
  Th1 Th 0.12506 0.25012 0.89587 1.00000
  Th2 Th 0.87494 0.74988 0.10413 1.00000
  S1 S 0.94736 0.89471 0.79333 1.00000
  S2 S 0.05264 0.10529 0.20667 1.00000
  S3 S 0.68024 0.36049 0.03841 1.00000
  S4 S 0.31976 0.63951 0.96159 1.00000
  S5 S 0.82319 0.64638 0.41648 1.00000
  S6 S 0.17681 0.35362 0.58352 1.00000
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