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PrPu3(ThS3)2

Alexandria ALEX

Alex-ID: agm041765693 · Space group: C2/m (#12)

Basic Information

Formula
PrPu3(ThS3)2
Alex-ID
agm041765693
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.32
ų
Cell a
8.9730
Å
Cell b
8.9730
Å
Cell c
8.0501
Å
α angle
76.55
°
β angle
103.45
°
γ angle
154.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPu3(ThS3)2
Pr
1.00 · 8.3%
Pu
3.00 · 25.0%
Th
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-2.1819
eV/atom
Corrected total energy
-113.5721
eV
Raw total energy
-109.5914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
19.6928
Total magnetisation
16.6667
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pr2PuS3 PuThS2 Pr2Pu3S5

Computed at

2025-01-25 07:43:41

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: agm041765693).

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 agm041765693
data_agm041765693
_cell_length_a     8.97297
_cell_length_b     8.97297
_cell_length_c     8.05011
_cell_angle_alpha  76.55349
_cell_angle_beta   103.44651
_cell_angle_gamma  154.36512
_cell_volume       272.32087
_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
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83393 0.16607 0.66745 1.00000
  Pu3 Pu 0.16607 0.83393 0.33255 1.00000
  Th1 Th 0.83259 0.16741 0.16471 1.00000
  Th2 Th 0.16741 0.83259 0.83529 1.00000
  S1 S 0.33005 0.66995 0.42142 1.00000
  S2 S 0.66346 0.33654 0.09024 1.00000
  S3 S 0.66995 0.33005 0.57858 1.00000
  S4 S 0.99853 0.00147 0.75874 1.00000
  S5 S 0.00147 0.99853 0.24126 1.00000
  S6 S 0.33654 0.66346 0.90976 1.00000
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