Navigation

HEAS Data Platform · Materials Science Database

PrPtPb

Alexandria ALEX

Alex-ID: agm005673482 · Space group: Pmma (#51)

Basic Information

Formula
PrPtPb
Alex-ID
agm005673482
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
455.76
ų
Cell a
4.0023
Å
Cell b
7.9764
Å
Cell c
14.2764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPtPb
Pr
6.00 · 33.3%
Pt
6.00 · 33.3%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.7886
eV/atom
Corrected total energy
-101.6759
eV
Raw total energy
-101.6759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

PrPtPb

Computed at

2023-06-18 07:23:53.635702

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: agm005673482).

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 agm005673482
data_agm005673482
_cell_length_a     4.00233
_cell_length_b     7.97640
_cell_length_c     14.27637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.76195
_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 0.00000 0.22104 0.94924 1.00000
  Pr2 Pr 0.00000 0.77896 0.05076 1.00000
  Pr3 Pr 0.00000 0.22104 0.55076 1.00000
  Pr4 Pr 0.00000 0.77896 0.44924 1.00000
  Pr5 Pr 0.00000 0.16425 0.25000 1.00000
  Pr6 Pr 0.00000 0.83575 0.75000 1.00000
  Pt1 Pt 0.50000 0.07136 0.09205 1.00000
  Pt2 Pt 0.50000 0.92864 0.90795 1.00000
  Pt3 Pt 0.50000 0.07136 0.40795 1.00000
  Pt4 Pt 0.50000 0.92864 0.59205 1.00000
  Pt5 Pt 0.00000 0.56459 0.25000 1.00000
  Pt6 Pt 0.00000 0.43541 0.75000 1.00000
  Pb1 Pb 0.50000 0.43900 0.11879 1.00000
  Pb2 Pb 0.50000 0.56100 0.88121 1.00000
  Pb3 Pb 0.50000 0.43900 0.38121 1.00000
  Pb4 Pb 0.50000 0.56100 0.61879 1.00000
  Pb5 Pb 0.50000 0.82460 0.25000 1.00000
  Pb6 Pb 0.50000 0.17540 0.75000 1.00000
Get direct link