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Pr5Ru4

Alexandria ALEX

Alex-ID: agm003292000 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Ru4
Alex-ID
agm003292000
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.03
ų
Cell a
4.4332
Å
Cell b
5.9333
Å
Cell c
9.8961
Å
α angle
74.08
°
β angle
77.06
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Ru4
Pr
5.00 · 55.6%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-61.8199
eV
Raw total energy
-61.8199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1282
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A4B5_84_spg12

Decomposition

PrRu2 Pr7Ru3

Computed at

2022-01-17 01:42:45.866345

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: agm003292000).

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 agm003292000
data_agm003292000
_cell_length_a     4.43322
_cell_length_b     5.93335
_cell_length_c     9.89609
_cell_angle_alpha  74.07910
_cell_angle_beta   77.05659
_cell_angle_gamma  68.06309
_cell_volume       230.03150
_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 0.11150 0.17083 0.60618 1.00000
  Pr2 Pr 0.88850 0.82917 0.39382 1.00000
  Pr3 Pr 0.75903 0.65554 0.82640 1.00000
  Pr4 Pr 0.24097 0.34446 0.17360 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.45384 0.24974 0.84258 1.00000
  Ru2 Ru 0.54616 0.75026 0.15742 1.00000
  Ru3 Ru 0.41206 0.56129 0.61460 1.00000
  Ru4 Ru 0.58794 0.43871 0.38540 1.00000
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