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Pr3Pu2ThS6

Alexandria ALEX

Alex-ID: agm032126145 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Pu2ThS6
Alex-ID
agm032126145
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.00
ų
Cell a
9.0584
Å
Cell b
9.0584
Å
Cell c
8.1144
Å
α angle
76.85
°
β angle
103.15
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Pu2ThS6
Pr
3.00 · 25.0%
Pu
2.00 · 16.7%
Th
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.2466
eV/atom
Corrected total energy
-102.1624
eV
Raw total energy
-98.1816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.4606
Total magnetisation
11.3857
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Pr2PuS3 PrTh3S4 PuThS2

Computed at

2025-04-01 21:49:34

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: agm032126145).

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 agm032126145
data_agm032126145
_cell_length_a     9.05836
_cell_length_b     9.05836
_cell_length_c     8.11438
_cell_angle_alpha  76.85131
_cell_angle_beta   103.14869
_cell_angle_gamma  154.27737
_cell_volume       280.99770
_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
  Pr2 Pr 0.83309 0.16691 0.16678 1.00000
  Pr3 Pr 0.16691 0.83309 0.83322 1.00000
  Pu1 Pu 0.83272 0.16728 0.66573 1.00000
  Pu2 Pu 0.16728 0.83272 0.33427 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33429 0.66571 0.90827 1.00000
  S2 S 0.66997 0.33003 0.57539 1.00000
  S3 S 0.66571 0.33429 0.09173 1.00000
  S4 S 0.00294 0.99706 0.24881 1.00000
  S5 S 0.99706 0.00294 0.75119 1.00000
  S6 S 0.33003 0.66997 0.42461 1.00000
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