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Pr4Pt2Pb

Alexandria ALEX

Alex-ID: agm003458017 · Space group: Fddd (#70)

Basic Information

Formula
Pr4Pt2Pb
Alex-ID
agm003458017
Elements
3
Sites
14
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
455.03
ų
Cell a
8.2731
Å
Cell b
8.2733
Å
Cell c
8.5179
Å
α angle
108.98
°
β angle
108.94
°
γ angle
109.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Pt2Pb
Pr
8.00 · 57.1%
Pt
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.6759
eV/atom
Corrected total energy
-79.5026
eV
Raw total energy
-79.5025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
15.7033
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_1279_spg141

Decomposition

Pr5PtPb2 PrPt

Computed at

2022-03-01 00:48:20.951769

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: agm003458017).

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 agm003458017
data_agm003458017
_cell_length_a     8.27307
_cell_length_b     8.27335
_cell_length_c     8.51789
_cell_angle_alpha  108.97855
_cell_angle_beta   108.94105
_cell_angle_gamma  109.34903
_cell_volume       455.03184
_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 0.92648 0.23202 0.32969 1.00000
  Pr2 Pr 0.32371 0.51801 0.17046 1.00000
  Pr3 Pr 0.90232 0.59681 0.67042 1.00000
  Pr4 Pr 0.76793 0.07360 0.67034 1.00000
  Pr5 Pr 0.40319 0.09758 0.32953 1.00000
  Pr6 Pr 0.34753 0.15320 0.82942 1.00000
  Pr7 Pr 0.48206 0.67647 0.82973 1.00000
  Pr8 Pr 0.84678 0.65233 0.17041 1.00000
  Pt1 Pt 0.62496 0.37501 0.74996 1.00000
  Pt2 Pt 0.62505 0.87502 0.25004 1.00000
  Pt3 Pt 0.62500 0.37488 0.24991 1.00000
  Pt4 Pt 0.12499 0.37509 0.75009 1.00000
  Pb1 Pb 0.24973 0.74959 0.50002 1.00000
  Pb2 Pb 0.00026 0.00040 0.99997 1.00000
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