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RhPb3

Alexandria ALEX

Alex-ID: agm005489205 · Space group: I4/mmm (#139)

Basic Information

Formula
RhPb3
Alex-ID
agm005489205
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.10
ų
Cell a
9.8021
Å
Cell b
9.8021
Å
Cell c
9.8021
Å
α angle
152.23
°
β angle
152.23
°
γ angle
39.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhPb3
Rh
2.00 · 25.0%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3002
eV/atom
Formation energy
0.2229
eV/atom
Corrected total energy
-35.1698
eV
Raw total energy
-35.1698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.1898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

RhPb4 Rh5Pb7

Computed at

2023-03-19 04:06:19.257325

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: agm005489205).

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 agm005489205
data_agm005489205
_cell_length_a     9.80206
_cell_length_b     9.80206
_cell_length_c     9.80206
_cell_angle_alpha  152.22730
_cell_angle_beta   152.22730
_cell_angle_gamma  39.68146
_cell_volume       204.10159
_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
  Rh1 Rh 0.64903 0.64903 0.00000 1.00000
  Rh2 Rh 0.35097 0.35097 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.75000 0.25000 0.50000 1.00000
  Pb4 Pb 0.25000 0.75000 0.50000 1.00000
  Pb5 Pb 0.87546 0.87546 0.00000 1.00000
  Pb6 Pb 0.12454 0.12454 0.00000 1.00000
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