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Pr6Pd2Pb

Alexandria ALEX

Alex-ID: agm005807060 · Space group: Immm (#71)

Basic Information

Formula
Pr6Pd2Pb
Alex-ID
agm005807060
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
553.31
ų
Cell a
8.9816
Å
Cell b
8.9816
Å
Cell c
8.9816
Å
α angle
104.72
°
β angle
108.98
°
γ angle
114.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Pd2Pb
Pr
12.00 · 66.7%
Pd
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.4578
eV/atom
Corrected total energy
-93.8355
eV
Raw total energy
-93.8355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
20.0293
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Pr7Pd3 Pr5Pb3 PrPd

Computed at

2023-07-09 04:03:38.656385

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: agm005807060).

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 agm005807060
data_agm005807060
_cell_length_a     8.98161
_cell_length_b     8.98161
_cell_length_c     8.98161
_cell_angle_alpha  104.72402
_cell_angle_beta   108.98127
_cell_angle_gamma  114.87103
_cell_volume       553.30629
_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 0.52412 0.70970 0.81443 1.00000
  Pr2 Pr 0.47588 0.29030 0.18557 1.00000
  Pr3 Pr 0.10473 0.29030 0.81443 1.00000
  Pr4 Pr 0.89527 0.70970 0.18557 1.00000
  Pr5 Pr 0.79855 0.76746 0.56600 1.00000
  Pr6 Pr 0.20145 0.23254 0.43400 1.00000
  Pr7 Pr 0.20145 0.76746 0.96891 1.00000
  Pr8 Pr 0.79855 0.23254 0.03109 1.00000
  Pr9 Pr 0.69785 0.37394 0.67609 1.00000
  Pr10 Pr 0.30215 0.62606 0.32391 1.00000
  Pr11 Pr 0.30215 0.97823 0.67609 1.00000
  Pr12 Pr 0.69785 0.02177 0.32391 1.00000
  Pd1 Pd 0.50000 0.37325 0.87325 1.00000
  Pd2 Pd 0.50000 0.62675 0.12675 1.00000
  Pd3 Pd 0.64432 0.00000 0.64432 1.00000
  Pd4 Pd 0.35568 1.00000 0.35568 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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