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Pr4Pb3

Alexandria ALEX

Alex-ID: agm005533489 · Space group: I-43d (#220)

Basic Information

Formula
Pr4Pb3
Alex-ID
agm005533489
Elements
2
Sites
14
Space group
I-43d (#220)
Crystal system
cubic
Volume
468.94
ų
Cell a
8.4771
Å
Cell b
8.4771
Å
Cell c
8.4771
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Pb3
Pr
8.00 · 57.1%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5822
eV/atom
Corrected total energy
-68.6727
eV
Raw total energy
-68.6727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_9_spg220

Decomposition

Pr4Pb3

Computed at

2023-05-27 20:52:57.807921

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: agm005533489).

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 agm005533489
data_agm005533489
_cell_length_a     8.47707
_cell_length_b     8.47707
_cell_length_c     8.47707
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       468.93753
_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 0.36217 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.36217 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.36217 1.00000
  Pr4 Pr 0.63783 0.13783 0.13783 1.00000
  Pr5 Pr 0.00000 0.00000 0.86217 1.00000
  Pr6 Pr 0.13783 0.63783 0.63783 1.00000
  Pr7 Pr 0.86217 0.50000 0.00000 1.00000
  Pr8 Pr 0.50000 0.86217 0.50000 1.00000
  Pb1 Pb 0.12500 0.37500 0.25000 1.00000
  Pb2 Pb 0.62500 0.75000 0.87500 1.00000
  Pb3 Pb 0.87500 0.25000 0.62500 1.00000
  Pb4 Pb 0.25000 0.87500 0.12500 1.00000
  Pb5 Pb 0.75000 0.62500 0.37500 1.00000
  Pb6 Pb 0.37500 0.12500 0.75000 1.00000
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