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La3Pr2PuS6

Alexandria ALEX

Alex-ID: agm028623780 · Space group: C2/m (#12)

Basic Information

Formula
La3Pr2PuS6
Alex-ID
agm028623780
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.34
ų
Cell a
7.1119
Å
Cell b
7.1119
Å
Cell c
7.1259
Å
α angle
80.43
°
β angle
99.57
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2PuS6
La
3.00 · 25.0%
Pr
2.00 · 16.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-2.3883
eV/atom
Corrected total energy
-92.1067
eV
Raw total energy
-88.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.4885
Total magnetisation
5.7763
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

La2PrS3 La4PrS5 Pr2Pu3S5

Computed at

2025-02-06 17:15:14

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: agm028623780).

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 agm028623780
data_agm028623780
_cell_length_a     7.11189
_cell_length_b     7.11189
_cell_length_c     7.12591
_cell_angle_alpha  80.42945
_cell_angle_beta   99.57055
_cell_angle_gamma  59.99072
_cell_volume       294.33974
_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
  La1 La 0.16907 0.16907 0.50000 1.00000
  La2 La 0.83093 0.83093 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33341 0.33341 0.00000 1.00000
  Pr2 Pr 0.66659 0.66659 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.40721 0.91921 0.24305 1.00000
  S2 S 0.24426 0.75574 0.75488 1.00000
  S3 S 0.59279 0.08079 0.75695 1.00000
  S4 S 0.08079 0.59279 0.24305 1.00000
  S5 S 0.75574 0.24426 0.24512 1.00000
  S6 S 0.91921 0.40721 0.75695 1.00000
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