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PrY3(PuSe3)2

Alexandria ALEX

Alex-ID: agm033765160 · Space group: C2/m (#12)

Basic Information

Formula
PrY3(PuSe3)2
Alex-ID
agm033765160
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.34
ų
Cell a
9.2664
Å
Cell b
9.2664
Å
Cell c
8.3035
Å
α angle
76.56
°
β angle
103.44
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY3(PuSe3)2
Pr
1.00 · 8.3%
Y
3.00 · 25.0%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.7224
eV/atom
Corrected total energy
-94.4495
eV
Raw total energy
-94.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
19.0610
Total magnetisation
11.8114
μB

Additional Information

Prototype ID

AB2C3D6_456_spg12

Decomposition

PrYPuSe3 Y2PuSe3

Computed at

2024-12-06 06:00:19

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: agm033765160).

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 agm033765160
data_agm033765160
_cell_length_a     9.26642
_cell_length_b     9.26642
_cell_length_c     8.30347
_cell_angle_alpha  76.56009
_cell_angle_beta   103.43991
_cell_angle_gamma  154.29426
_cell_volume       300.34242
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83501 0.16499 0.16686 1.00000
  Y3 Y 0.16499 0.83501 0.83314 1.00000
  Pu1 Pu 0.83379 0.16621 0.66719 1.00000
  Pu2 Pu 0.16621 0.83379 0.33281 1.00000
  Se1 Se 0.32925 0.67075 0.91767 1.00000
  Se2 Se 0.66595 0.33405 0.58565 1.00000
  Se3 Se 0.67075 0.32925 0.08233 1.00000
  Se4 Se 0.99932 0.00068 0.26008 1.00000
  Se5 Se 0.00068 0.99932 0.73992 1.00000
  Se6 Se 0.33405 0.66595 0.41435 1.00000
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