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RhPbO3

Alexandria ALEX

Alex-ID: agm002172136 · Space group: Fd-3m (#227)

Basic Information

Formula
RhPbO3
Alex-ID
agm002172136
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
273.42
ų
Cell a
7.2854
Å
Cell b
7.2854
Å
Cell c
7.2854
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhPbO3
Pb
4.00 · 20.0%
Rh
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-1.2720
eV/atom
Corrected total energy
-129.1780
eV
Raw total energy
-120.7505
eV

Electronic Structure

Indirect band gap
0.0162
eV
Direct band gap
0.0162
eV
DOS at Fermi level
12.3729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

Rh4Pb4O13 PbO Rh

Computed at

2017-04-21 14:05:14

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: agm002172136).

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 agm002172136
data_agm002172136
_cell_length_a     7.28535
_cell_length_b     7.28535
_cell_length_c     7.28539
_cell_angle_alpha  59.99980
_cell_angle_beta   59.99966
_cell_angle_gamma  59.99956
_cell_volume       273.42345
_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
  Pb1 Pb 0.49999 0.00001 0.50000 1.00000
  Pb2 Pb 0.00004 0.49998 0.49999 1.00000
  Pb3 Pb 0.50002 0.50002 0.50001 1.00000
  Pb4 Pb 0.50000 0.50000 0.99999 1.00000
  Rh1 Rh 1.00000 0.49999 1.00000 1.00000
  Rh2 Rh 0.49999 1.00000 0.00000 1.00000
  Rh3 Rh 0.99999 0.99999 0.50000 1.00000
  Rh4 Rh 0.99999 0.99999 0.00000 1.00000
  O1 O 0.67103 0.67103 0.07897 1.00000
  O2 O 0.07895 0.07895 0.67104 1.00000
  O3 O 0.67102 0.07896 0.67103 1.00000
  O4 O 0.07896 0.67103 0.67104 1.00000
  O5 O 0.92103 0.92103 0.32897 1.00000
  O6 O 0.32895 0.92103 0.92104 1.00000
  O7 O 0.07895 0.67103 0.07896 1.00000
  O8 O 0.32896 0.32896 0.92103 1.00000
  O9 O 0.92103 0.32895 0.92104 1.00000
  O10 O 0.92102 0.32896 0.32896 1.00000
  O11 O 0.67103 0.07895 0.07896 1.00000
  O12 O 0.32895 0.92103 0.32896 1.00000
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