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Ru(RhPb2)4

Alexandria ALEX

Alex-ID: agm097795684 · Space group: Pm (#6)

Basic Information

Formula
Ru(RhPb2)4
Alex-ID
agm097795684
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
299.21
ų
Cell a
4.2964
Å
Cell b
8.6026
Å
Cell c
9.4870
Å
α angle
121.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
0.0520
eV/atom
Corrected total energy
-67.6721
eV
Raw total energy
-67.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
8.4089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1192_spg6

Decomposition

RhPb4 Rh5Pb7 Ru

Computed at

2025-06-18 08:54:47

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: agm097795684).

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 agm097795684
data_agm097795684
_cell_length_a     4.29638
_cell_length_b     8.60261
_cell_length_c     9.48701
_cell_angle_alpha  121.42377
_cell_angle_beta   90.00057
_cell_angle_gamma  90.00055
_cell_volume       299.21420
_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
  Ru1 Ru 0.26928 0.97515 0.09752 1.00000
  Rh1 Rh 0.76913 0.95554 0.85672 1.00000
  Rh2 Rh 0.26928 0.90153 0.35957 1.00000
  Rh3 Rh 0.26923 0.56727 0.01162 1.00000
  Rh4 Rh 0.76910 0.53136 0.52919 1.00000
  Pb1 Pb 0.26925 0.25900 0.46655 1.00000
  Pb2 Pb 0.26919 0.19058 0.91065 1.00000
  Pb3 Pb 0.26926 0.56953 0.32707 1.00000
  Pb4 Pb 0.26916 0.70928 0.76385 1.00000
  Pb5 Pb 0.76929 0.21918 0.19539 1.00000
  Pb6 Pb 0.76926 0.39838 0.78265 1.00000
  Pb7 Pb 0.76927 0.80227 0.14194 1.00000
  Pb8 Pb 0.76929 0.92093 0.55727 1.00000
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