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Pr6Ru2Pb

Alexandria ALEX

Alex-ID: agm005662929 · Space group: Immm (#71)

Basic Information

Formula
Pr6Ru2Pb
Alex-ID
agm005662929
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
534.14
ų
Cell a
8.8663
Å
Cell b
8.8663
Å
Cell c
8.8663
Å
α angle
105.24
°
β angle
110.49
°
γ angle
112.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ru2Pb
Pr
12.00 · 66.7%
Ru
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.2692
eV/atom
Corrected total energy
-106.7720
eV
Raw total energy
-106.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
14.3906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Pr7Ru3 Pr5RuPb2

Computed at

2023-07-09 07:55:11.414875

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: agm005662929).

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 agm005662929
data_agm005662929
_cell_length_a     8.86630
_cell_length_b     8.86629
_cell_length_c     8.86629
_cell_angle_alpha  105.23989
_cell_angle_beta   110.49054
_cell_angle_gamma  112.77332
_cell_volume       534.13972
_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 0.52987 0.71276 0.81712 1.00000
  Pr2 Pr 0.47013 0.28724 0.18288 1.00000
  Pr3 Pr 0.10436 0.28724 0.81712 1.00000
  Pr4 Pr 0.89564 0.71276 0.18288 1.00000
  Pr5 Pr 0.79247 0.76332 0.55580 1.00000
  Pr6 Pr 0.20753 0.23668 0.44420 1.00000
  Pr7 Pr 0.20752 0.76332 0.97085 1.00000
  Pr8 Pr 0.79248 0.23668 0.02915 1.00000
  Pr9 Pr 0.68628 0.35775 0.67147 1.00000
  Pr10 Pr 0.31372 0.64225 0.32853 1.00000
  Pr11 Pr 0.31372 0.98520 0.67147 1.00000
  Pr12 Pr 0.68628 0.01480 0.32853 1.00000
  Ru1 Ru 0.50000 0.37624 0.87624 1.00000
  Ru2 Ru 0.50000 0.62376 0.12376 1.00000
  Ru3 Ru 0.67337 1.00000 0.67337 1.00000
  Ru4 Ru 0.32663 0.00000 0.32663 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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