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PrTh5S6

Alexandria ALEX

Alex-ID: agm037598656 · Space group: C2/m (#12)

Basic Information

Formula
PrTh5S6
Alex-ID
agm037598656
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.52
ų
Cell a
9.0404
Å
Cell b
9.0404
Å
Cell c
8.1198
Å
α angle
77.03
°
β angle
102.97
°
γ angle
154.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh5S6
Pr
1.00 · 8.3%
Th
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-2.1882
eV/atom
Corrected total energy
-92.9189
eV
Raw total energy
-88.9382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PrTh3S4 ThS

Computed at

2025-03-13 01:55:31

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: agm037598656).

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 agm037598656
data_agm037598656
_cell_length_a     9.04040
_cell_length_b     9.04040
_cell_length_c     8.11978
_cell_angle_alpha  77.03118
_cell_angle_beta   102.96882
_cell_angle_gamma  154.05650
_cell_volume       282.51973
_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 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83397 0.16603 0.66836 1.00000
  Th3 Th 0.16603 0.83397 0.33164 1.00000
  Th4 Th 0.83201 0.16799 0.16468 1.00000
  Th5 Th 0.16799 0.83201 0.83532 1.00000
  S1 S 0.33248 0.66752 0.41625 1.00000
  S2 S 0.66597 0.33403 0.08301 1.00000
  S3 S 0.66752 0.33248 0.58375 1.00000
  S4 S 0.00113 0.99887 0.75220 1.00000
  S5 S 0.99887 0.00113 0.24780 1.00000
  S6 S 0.33403 0.66597 0.91699 1.00000
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