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Pr3Cu5Ru

Alexandria ALEX

Alex-ID: agm072177680 · Space group: P1 (#1)

Basic Information

Formula
Pr3Cu5Ru
Alex-ID
agm072177680
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.91
ų
Cell a
5.4644
Å
Cell b
6.3486
Å
Cell c
6.4239
Å
α angle
112.76
°
β angle
102.89
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Cu5Ru
Pr
3.00 · 33.3%
Cu
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-44.7095
eV
Raw total energy
-44.7095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1199
eV
DOS at Fermi level
4.7848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1200_spg1

Decomposition

PrCu2 PrRu2

Computed at

2024-09-24 08:02:16.176634

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: agm072177680).

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 agm072177680
data_agm072177680
_cell_length_a     5.46444
_cell_length_b     6.34861
_cell_length_c     6.42386
_cell_angle_alpha  112.75679
_cell_angle_beta   102.88940
_cell_angle_gamma  107.44450
_cell_volume       180.91084
_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 0.97113 0.10656 0.61820 1.00000
  Pr2 Pr 0.58606 0.07454 0.98822 1.00000
  Pr3 Pr 0.34661 0.48708 0.35671 1.00000
  Cu1 Cu 0.23362 0.63055 0.97928 1.00000
  Cu2 Cu 0.39461 0.03942 0.42377 1.00000
  Cu3 Cu 0.59712 0.48182 0.81084 1.00000
  Cu4 Cu 0.92826 0.58282 0.58404 1.00000
  Cu5 Cu 0.91583 0.65239 0.22285 1.00000
  Ru1 Ru 0.02677 0.94483 0.01610 1.00000
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