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HgRh3(PbO4)2

Alexandria ALEX

Alex-ID: agm004670554 · Space group: R3m (#160)

Basic Information

Formula
HgRh3(PbO4)2
Alex-ID
agm004670554
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
204.09
ų
Cell a
6.3547
Å
Cell b
6.3547
Å
Cell c
6.8932
Å
α angle
62.55
°
β angle
62.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgRh3(PbO4)2
Hg
1.00 · 7.1%
Rh
3.00 · 21.4%
Pb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-1.1527
eV/atom
Corrected total energy
-85.6355
eV
Raw total energy
-80.0172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Rh2Pb2O7 Rh4Pb4O13 Rh3PbO6 Hg

Computed at

2022-06-22 20:20:34.918671

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: agm004670554).

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 agm004670554
data_agm004670554
_cell_length_a     6.35475
_cell_length_b     6.35475
_cell_length_c     6.89319
_cell_angle_alpha  62.55197
_cell_angle_beta   62.55197
_cell_angle_gamma  60.00000
_cell_volume       204.08867
_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
  Hg1 Hg 0.86642 0.86642 0.40075 1.00000
  Rh1 Rh 0.49934 0.99962 0.00171 1.00000
  Rh2 Rh 0.99962 0.49934 0.00171 1.00000
  Rh3 Rh 0.49934 0.49934 0.00171 1.00000
  Pb1 Pb 0.12387 0.12387 0.62839 1.00000
  Pb2 Pb 0.50240 0.50240 0.49279 1.00000
  O1 O 0.27546 0.27546 0.17363 1.00000
  O2 O 0.72309 0.72309 0.83073 1.00000
  O3 O 0.24896 0.24896 0.81125 1.00000
  O4 O 0.69083 0.24896 0.81125 1.00000
  O5 O 0.24896 0.69083 0.81125 1.00000
  O6 O 0.75198 0.31044 0.18560 1.00000
  O7 O 0.31044 0.75198 0.18560 1.00000
  O8 O 0.75198 0.75198 0.18560 1.00000
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