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Pr6Cu2Pb

Alexandria ALEX

Alex-ID: agm005802220 · Space group: Immm (#71)

Basic Information

Formula
Pr6Cu2Pb
Alex-ID
agm005802220
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
541.77
ų
Cell a
8.9482
Å
Cell b
8.9482
Å
Cell c
8.9482
Å
α angle
101.88
°
β angle
109.73
°
γ angle
117.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Cu2Pb
Pr
12.00 · 66.7%
Cu
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.1624
eV/atom
Corrected total energy
-84.3866
eV
Raw total energy
-84.3866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
20.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Pr5Pb3 Pr PrCu

Computed at

2023-07-06 23:56:47.529849

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: agm005802220).

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 agm005802220
data_agm005802220
_cell_length_a     8.94821
_cell_length_b     8.94820
_cell_length_c     8.94821
_cell_angle_alpha  101.87881
_cell_angle_beta   109.73463
_cell_angle_gamma  117.16106
_cell_volume       541.77355
_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 0.51217 0.70614 0.80603 1.00000
  Pr2 Pr 0.48783 0.29386 0.19397 1.00000
  Pr3 Pr 0.09989 0.29386 0.80603 1.00000
  Pr4 Pr 0.90011 0.70614 0.19397 1.00000
  Pr5 Pr 0.80172 0.77250 0.57422 1.00000
  Pr6 Pr 0.19828 0.22750 0.42578 1.00000
  Pr7 Pr 0.19828 0.77250 0.97078 1.00000
  Pr8 Pr 0.80172 0.22750 0.02922 1.00000
  Pr9 Pr 0.69697 0.37778 0.68081 1.00000
  Pr10 Pr 0.30303 0.62222 0.31919 1.00000
  Pr11 Pr 0.30303 0.98384 0.68081 1.00000
  Pr12 Pr 0.69697 0.01616 0.31919 1.00000
  Cu1 Cu 0.50000 0.38603 0.88603 1.00000
  Cu2 Cu 0.50000 0.61397 0.11397 1.00000
  Cu3 Cu 0.63610 0.00000 0.63610 1.00000
  Cu4 Cu 0.36390 1.00000 0.36390 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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