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Pt(RhPb3)4

Alexandria ALEX

Alex-ID: agm099396263 · Space group: P1 (#1)

Basic Information

Formula
Pt(RhPb3)4
Alex-ID
agm099396263
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
437.21
ų
Cell a
5.5360
Å
Cell b
9.6862
Å
Cell c
9.0485
Å
α angle
82.30
°
β angle
109.81
°
γ angle
78.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt(RhPb3)4
Pt
1.00 · 5.9%
Rh
4.00 · 23.5%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-80.2692
eV
Raw total energy
-80.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0820
eV
DOS at Fermi level
7.9303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1463_spg1

Decomposition

PtPb2 RhPb4 Rh5Pb7

Computed at

2025-04-21 08:14:22

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: agm099396263).

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 agm099396263
data_agm099396263
_cell_length_a     5.53600
_cell_length_b     9.68620
_cell_length_c     9.04849
_cell_angle_alpha  82.30337
_cell_angle_beta   109.80805
_cell_angle_gamma  78.80953
_cell_volume       437.21054
_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 0.20920 0.31167 0.65810 1.00000
  Rh1 Rh 0.03223 0.03954 0.25735 1.00000
  Rh2 Rh 0.03169 0.79038 0.51508 1.00000
  Rh3 Rh 0.82034 0.58257 0.01901 1.00000
  Rh4 Rh 0.29754 0.50519 0.41237 1.00000
  Pb1 Pb 0.23955 0.01612 0.59418 1.00000
  Pb2 Pb 0.56680 0.00182 0.30733 1.00000
  Pb3 Pb 0.42697 0.55373 0.73437 1.00000
  Pb4 Pb 0.40308 0.49498 0.11961 1.00000
  Pb5 Pb 0.66309 0.10733 0.93338 1.00000
  Pb6 Pb 0.67251 0.23832 0.55922 1.00000
  Pb7 Pb 0.40288 0.83653 0.98582 1.00000
  Pb8 Pb 0.78221 0.57547 0.47553 1.00000
  Pb9 Pb 0.04630 0.31866 0.91636 1.00000
  Pb10 Pb 0.01864 0.31742 0.28160 1.00000
  Pb11 Pb 0.84290 0.79267 0.76894 1.00000
  Pb12 Pb 0.04407 0.76759 0.21177 1.00000
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