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Pr4PuS7

Alexandria ALEX

Alex-ID: agm006073376 · Space group: Cm (#8)

Basic Information

Formula
Pr4PuS7
Alex-ID
agm006073376
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
308.45
ų
Cell a
3.9926
Å
Cell b
6.9850
Å
Cell c
11.9580
Å
α angle
104.52
°
β angle
90.00
°
γ angle
106.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4PuS7
Pr
4.00 · 33.3%
Pu
1.00 · 8.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-2.3505
eV/atom
Corrected total energy
-90.5660
eV
Raw total energy
-85.9218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
12.8579
Total magnetisation
5.5824
μB

Additional Information

Prototype ID

AB4C7_346_spg8

Decomposition

Pr2S3 PuS

Computed at

2023-08-14 18:17:39.376905

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: agm006073376).

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 agm006073376
data_agm006073376
_cell_length_a     3.99258
_cell_length_b     6.98500
_cell_length_c     11.95799
_cell_angle_alpha  104.51802
_cell_angle_beta   90.00000
_cell_angle_gamma  106.60646
_cell_volume       308.44849
_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 0.69705 0.39411 0.80569 1.00000
  Pr2 Pr 0.30342 0.60684 0.19404 1.00000
  Pr3 Pr 0.99978 0.99956 0.99793 1.00000
  Pr4 Pr 0.11377 0.22754 0.42608 1.00000
  Pu1 Pu 0.88515 0.77029 0.57679 1.00000
  S1 S 0.73882 0.47765 0.35269 1.00000
  S2 S 0.26808 0.53616 0.64949 1.00000
  S3 S 0.33964 0.67928 0.94956 1.00000
  S4 S 0.65999 0.31998 0.05048 1.00000
  S5 S 0.04111 0.08221 0.78029 1.00000
  S6 S 0.95849 0.91699 0.21571 1.00000
  S7 S 0.49470 0.98941 0.50127 1.00000
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