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Pr6Y2Pu

Alexandria ALEX

Alex-ID: agm005679564 · Space group: C2/c (#15)

Basic Information

Formula
Pr6Y2Pu
Alex-ID
agm005679564
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
625.19
ų
Cell a
6.9138
Å
Cell b
14.5640
Å
Cell c
14.5639
Å
α angle
25.46
°
β angle
82.74
°
γ angle
82.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Y2Pu
Pr
12.00 · 66.7%
Y
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
0.0771
eV/atom
Corrected total energy
-110.5363
eV
Raw total energy
-110.5363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
37.4474
Total magnetisation
12.7644
μB

Additional Information

Prototype ID

AB2C6_1974_spg15

Decomposition

Pr PrY2 Pu

Computed at

2023-07-10 21:26:50.994064

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: agm005679564).

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 agm005679564
data_agm005679564
_cell_length_a     6.91380
_cell_length_b     14.56399
_cell_length_c     14.56393
_cell_angle_alpha  25.46374
_cell_angle_beta   82.74104
_cell_angle_gamma  82.74109
_cell_volume       625.18532
_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 0.57601 0.74975 0.58630 1.00000
  Pr2 Pr 0.92399 0.41371 0.25024 1.00000
  Pr3 Pr 0.42399 0.25025 0.41370 1.00000
  Pr4 Pr 0.07601 0.58629 0.74976 1.00000
  Pr5 Pr 0.96414 0.02036 0.19804 1.00000
  Pr6 Pr 0.53586 0.80197 0.97962 1.00000
  Pr7 Pr 0.03586 0.97964 0.80196 1.00000
  Pr8 Pr 0.46414 0.19803 0.02038 1.00000
  Pr9 Pr 0.12957 0.53642 0.35424 1.00000
  Pr10 Pr 0.37042 0.64575 0.46358 1.00000
  Pr11 Pr 0.87043 0.46358 0.64576 1.00000
  Pr12 Pr 0.62958 0.35425 0.53642 1.00000
  Y1 Y 0.30757 0.69491 0.85977 1.00000
  Y2 Y 0.19243 0.14020 0.30512 1.00000
  Y3 Y 0.69243 0.30509 0.14023 1.00000
  Y4 Y 0.80757 0.85980 0.69488 1.00000
  Pu1 Pu 0.25000 0.07142 0.92858 1.00000
  Pu2 Pu 0.75000 0.92858 0.07142 1.00000
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