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Pt4RhPb8

Alexandria ALEX

Alex-ID: agm097724401 · Space group: P-3m1 (#164)

Basic Information

Formula
Pt4RhPb8
Alex-ID
agm097724401
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
335.05
ų
Cell a
5.8798
Å
Cell b
8.1116
Å
Cell c
8.1117
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4RhPb8
Pt
4.00 · 30.8%
Rh
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.1432
eV/atom
Corrected total energy
-63.2314
eV
Raw total energy
-63.2314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_158_spg12

Decomposition

PtPb2 Pt2Pb3 Rh5Pb7

Computed at

2025-06-22 12:07:57

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: agm097724401).

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 agm097724401
data_agm097724401
_cell_length_a     5.87981
_cell_length_b     8.11155
_cell_length_c     8.11173
_cell_angle_alpha  119.99955
_cell_angle_beta   89.99990
_cell_angle_gamma  90.00049
_cell_volume       335.05308
_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
  Pt1 Pt 0.00000 0.00015 0.00004 1.00000
  Pt2 Pt 0.00005 0.99991 0.49996 1.00000
  Pt3 Pt 0.99998 0.49997 0.99998 1.00000
  Pt4 Pt 0.99996 0.49995 0.50001 1.00000
  Rh1 Rh 0.50000 0.00003 0.00001 1.00000
  Pb1 Pb 0.26723 0.17239 0.34483 1.00000
  Pb2 Pb 0.26727 0.17242 0.82754 1.00000
  Pb3 Pb 0.27120 0.66655 0.33330 1.00000
  Pb4 Pb 0.26710 0.65528 0.82764 1.00000
  Pb5 Pb 0.73269 0.34491 0.17246 1.00000
  Pb6 Pb 0.72880 0.33322 0.66664 1.00000
  Pb7 Pb 0.73287 0.82762 0.17236 1.00000
  Pb8 Pb 0.73283 0.82759 0.65522 1.00000
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