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Pr2PuRu3

Alexandria ALEX

Alex-ID: agm005682007 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pr2PuRu3
Alex-ID
agm005682007
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
247.66
ų
Cell a
5.9166
Å
Cell b
5.9166
Å
Cell c
8.1690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PuRu3
Pr
4.00 · 33.3%
Pu
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2339
eV/atom
Corrected total energy
-106.2609
eV
Raw total energy
-106.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
12.9253
Total magnetisation
5.7541
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Pr2PuRu3

Computed at

2023-08-24 16:08:05.520455

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: agm005682007).

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 agm005682007
data_agm005682007
_cell_length_a     5.91663
_cell_length_b     5.91662
_cell_length_c     8.16900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       247.65524
_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 0.66667 0.33333 0.43841 1.00000
  Pr2 Pr 0.33333 0.66667 0.56159 1.00000
  Pr3 Pr 0.33333 0.66667 0.93841 1.00000
  Pr4 Pr 0.66667 0.33333 0.06159 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.16543 0.33086 0.25000 1.00000
  Ru2 Ru 0.33086 0.16543 0.75000 1.00000
  Ru3 Ru 0.83457 0.66914 0.75000 1.00000
  Ru4 Ru 0.16543 0.83457 0.25000 1.00000
  Ru5 Ru 0.83457 0.16543 0.75000 1.00000
  Ru6 Ru 0.66914 0.83457 0.25000 1.00000
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