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Ce3Pr2PuS6

Alexandria ALEX

Alex-ID: agm031820249 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pr2PuS6
Alex-ID
agm031820249
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.14
ų
Cell a
6.9941
Å
Cell b
6.9941
Å
Cell c
7.0134
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pr2PuS6
Ce
3.00 · 25.0%
Pr
2.00 · 16.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.3270
eV/atom
Corrected total energy
-94.3900
eV
Raw total energy
-90.4093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
21.5415
Total magnetisation
7.9816
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Pr2PuS3 Pr2Pu3S5 Ce4PrS5

Computed at

2025-01-19 09:40:35

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: agm031820249).

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 agm031820249
data_agm031820249
_cell_length_a     6.99408
_cell_length_b     6.99408
_cell_length_c     7.01341
_cell_angle_alpha  80.42336
_cell_angle_beta   99.57664
_cell_angle_gamma  59.98765
_cell_volume       280.14241
_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
  Ce1 Ce 0.16926 0.16926 0.00000 1.00000
  Ce2 Ce 0.83074 0.83074 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.33338 0.33338 0.50000 1.00000
  Pr2 Pr 0.66662 0.66662 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.40927 0.91644 0.75099 1.00000
  S2 S 0.24123 0.75877 0.24685 1.00000
  S3 S 0.59073 0.08356 0.24901 1.00000
  S4 S 0.08356 0.59073 0.75099 1.00000
  S5 S 0.75877 0.24123 0.75315 1.00000
  S6 S 0.91644 0.40927 0.24901 1.00000
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