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Cu(RhPb2)4

Alexandria ALEX

Alex-ID: agm097500657 · Space group: P1 (#1)

Basic Information

Formula
Cu(RhPb2)4
Alex-ID
agm097500657
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
319.95
ų
Cell a
6.5044
Å
Cell b
7.5359
Å
Cell c
7.5983
Å
α angle
120.77
°
β angle
89.48
°
γ angle
91.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(RhPb2)4
Cu
1.00 · 7.7%
Rh
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.0049
eV/atom
Corrected total energy
-63.2960
eV
Raw total energy
-63.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_523_spg12

Decomposition

RhPb4 Rh5Pb7 Cu

Computed at

2025-06-21 11:06:07

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: agm097500657).

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 agm097500657
data_agm097500657
_cell_length_a     6.50443
_cell_length_b     7.53587
_cell_length_c     7.59827
_cell_angle_alpha  120.76955
_cell_angle_beta   89.48196
_cell_angle_gamma  91.12637
_cell_volume       319.95112
_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
  Cu1 Cu 0.46409 0.94078 0.04276 1.00000
  Rh1 Rh 0.91124 0.03959 0.00938 1.00000
  Rh2 Rh 0.43141 0.97307 0.45487 1.00000
  Rh3 Rh 0.42209 0.56278 0.01746 1.00000
  Rh4 Rh 0.90221 0.47508 0.47673 1.00000
  Pb1 Pb 0.17755 0.17069 0.33440 1.00000
  Pb2 Pb 0.19267 0.17178 0.82266 1.00000
  Pb3 Pb 0.15520 0.65625 0.32963 1.00000
  Pb4 Pb 0.14126 0.67163 0.82247 1.00000
  Pb5 Pb 0.62751 0.34346 0.15928 1.00000
  Pb6 Pb 0.64426 0.34135 0.66750 1.00000
  Pb7 Pb 0.76771 0.81910 0.19748 1.00000
  Pb8 Pb 0.66280 0.83444 0.66539 1.00000
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