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Pr8PuRu4

Alexandria ALEX

Alex-ID: agm097874166 · Space group: Pm (#6)

Basic Information

Formula
Pr8PuRu4
Alex-ID
agm097874166
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
374.94
ų
Cell a
3.9385
Å
Cell b
9.8986
Å
Cell c
12.1983
Å
α angle
52.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8PuRu4
Pr
8.00 · 61.5%
Pu
1.00 · 7.7%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.1023
eV/atom
Corrected total energy
-91.0370
eV
Raw total energy
-91.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.6365
Total magnetisation
4.9165
μB

Additional Information

Prototype ID

AB4C8_1287_spg1

Decomposition

Pr5Ru2 Pr2PuRu2 Pr

Computed at

2025-06-22 12:36:44

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: agm097874166).

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 agm097874166
data_agm097874166
_cell_length_a     3.93847
_cell_length_b     9.89859
_cell_length_c     12.19833
_cell_angle_alpha  52.03848
_cell_angle_beta   90.00256
_cell_angle_gamma  90.00201
_cell_volume       374.93939
_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 0.19229 0.33035 0.12705 1.00000
  Pr2 Pr 0.19231 0.57899 0.27765 1.00000
  Pr3 Pr 0.19248 0.65966 0.57507 1.00000
  Pr4 Pr 0.19238 0.23453 0.66921 1.00000
  Pr5 Pr 0.69232 0.92672 0.25361 1.00000
  Pr6 Pr 0.69229 0.11849 0.47432 1.00000
  Pr7 Pr 0.69237 0.33209 0.86928 1.00000
  Pr8 Pr 0.19219 0.74165 0.83304 1.00000
  Pu1 Pu 0.69227 0.90308 0.96991 1.00000
  Ru1 Ru 0.19227 0.04772 0.00142 1.00000
  Ru2 Ru 0.69221 0.60027 0.06873 1.00000
  Ru3 Ru 0.69239 0.51029 0.50111 1.00000
  Ru4 Ru 0.19224 0.01615 0.37959 1.00000
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