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Rh3Pb7

Alexandria ALEX

Alex-ID: agm007803113 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Rh3Pb7
Alex-ID
agm007803113
Elements
2
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
486.33
ų
Cell a
8.5806
Å
Cell b
8.5806
Å
Cell c
8.5806
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh3Pb7
Rh
6.00 · 30.0%
Pb
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-97.3862
eV
Raw total energy
-97.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7554
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B7_24_spg229

Decomposition

RhPb4 Rh5Pb7

Computed at

2025-01-29 06:43:31

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: agm007803113).

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 agm007803113
data_agm007803113
_cell_length_a     8.58061
_cell_length_b     8.58061
_cell_length_c     8.58061
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       486.33154
_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 0.00000 0.65527 0.65527 1.00000
  Rh2 Rh 0.34473 0.34473 0.00000 1.00000
  Rh3 Rh 0.65527 0.65527 0.00000 1.00000
  Rh4 Rh 0.65527 0.00000 0.65527 1.00000
  Rh5 Rh 0.34473 0.00000 0.34473 1.00000
  Rh6 Rh 0.00000 0.34473 0.34473 1.00000
  Pb1 Pb 0.67485 0.67485 0.67485 1.00000
  Pb2 Pb 0.67485 0.00000 0.00000 1.00000
  Pb3 Pb 0.00000 0.00000 0.67485 1.00000
  Pb4 Pb 0.00000 0.67485 0.00000 1.00000
  Pb5 Pb 0.00000 0.00000 0.32515 1.00000
  Pb6 Pb 0.00000 0.32515 0.00000 1.00000
  Pb7 Pb 0.25000 0.75000 0.50000 1.00000
  Pb8 Pb 0.75000 0.25000 0.50000 1.00000
  Pb9 Pb 0.50000 0.75000 0.25000 1.00000
  Pb10 Pb 0.50000 0.25000 0.75000 1.00000
  Pb11 Pb 0.75000 0.50000 0.25000 1.00000
  Pb12 Pb 0.25000 0.50000 0.75000 1.00000
  Pb13 Pb 0.32515 0.32515 0.32515 1.00000
  Pb14 Pb 0.32515 0.00000 0.00000 1.00000
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