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PrY2(PuSe2)3

Alexandria ALEX

Alex-ID: agm030857530 · Space group: C2/m (#12)

Basic Information

Formula
PrY2(PuSe2)3
Alex-ID
agm030857530
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.45
ų
Cell a
7.1638
Å
Cell b
7.1638
Å
Cell c
7.2131
Å
α angle
80.45
°
β angle
99.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY2(PuSe2)3
Pr
1.00 · 8.3%
Y
2.00 · 16.7%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.6796
eV/atom
Corrected total energy
-101.8051
eV
Raw total energy
-101.8051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
27.0821
Total magnetisation
17.5752
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Y3Pu2Se5 YPuSe2 Pr2Pu3Se5

Computed at

2025-02-03 04:03:19

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: agm030857530).

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 agm030857530
data_agm030857530
_cell_length_a     7.16384
_cell_length_b     7.16384
_cell_length_c     7.21310
_cell_angle_alpha  80.45231
_cell_angle_beta   99.54769
_cell_angle_gamma  60.00395
_cell_volume       302.44606
_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 0.50000 1.00000
  Y1 Y 0.33245 0.33245 0.50000 1.00000
  Y2 Y 0.66755 0.66755 0.50000 1.00000
  Pu1 Pu 0.16328 0.16328 0.00000 1.00000
  Pu2 Pu 0.83672 0.83672 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.42563 0.91596 0.75155 1.00000
  Se2 Se 0.25941 0.74059 0.25204 1.00000
  Se3 Se 0.57437 0.08404 0.24845 1.00000
  Se4 Se 0.08404 0.57437 0.75155 1.00000
  Se5 Se 0.74059 0.25941 0.74796 1.00000
  Se6 Se 0.91596 0.42563 0.24845 1.00000
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