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PrY4Pu3Se8

Alexandria ALEX

Alex-ID: agm078513643 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrY4Pu3Se8
Alex-ID
agm078513643
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.85
ų
Cell a
8.2796
Å
Cell b
8.2796
Å
Cell c
8.2796
Å
α angle
59.73
°
β angle
59.73
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY4Pu3Se8
Pr
1.00 · 6.3%
Y
4.00 · 25.0%
Pu
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.7099
eV/atom
Corrected total energy
-128.9150
eV
Raw total energy
-128.9150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6781
Total magnetisation
17.7441
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Y3Pu2Se5 PrYPuSe3

Computed at

2025-01-10 04:23:27

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: agm078513643).

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 agm078513643
data_agm078513643
_cell_length_a     8.27958
_cell_length_b     8.27958
_cell_length_c     8.27958
_cell_angle_alpha  59.72663
_cell_angle_beta   59.72663
_cell_angle_gamma  59.72663
_cell_volume       398.84617
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25480 0.74213 0.25480 1.00000
  Se2 Se 0.74520 0.25787 0.74520 1.00000
  Se3 Se 0.74213 0.25480 0.25480 1.00000
  Se4 Se 0.25787 0.74520 0.74520 1.00000
  Se5 Se 0.25480 0.25480 0.74213 1.00000
  Se6 Se 0.74520 0.74520 0.25787 1.00000
  Se7 Se 0.25141 0.25141 0.25141 1.00000
  Se8 Se 0.74859 0.74859 0.74859 1.00000
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