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H4Rh2Pb3

Alexandria ALEX

Alex-ID: agm005665472 · Space group: C2/c (#15)

Basic Information

Formula
H4Rh2Pb3
Alex-ID
agm005665472
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
272.96
ų
Cell a
4.9329
Å
Cell b
8.9250
Å
Cell c
8.9250
Å
α angle
60.84
°
β angle
58.50
°
γ angle
58.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Rh2Pb3
H
8.00 · 44.4%
Rh
4.00 · 22.2%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-78.6816
eV
Raw total energy
-78.6816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
4.1591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1012_spg15

Decomposition

RhPb4 H2RhPb H6Pb

Computed at

2023-06-27 05:30:27.680451

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: agm005665472).

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 agm005665472
data_agm005665472
_cell_length_a     4.93293
_cell_length_b     8.92502
_cell_length_c     8.92502
_cell_angle_alpha  60.83524
_cell_angle_beta   58.49744
_cell_angle_gamma  58.49744
_cell_volume       272.95708
_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
  H1 H 0.46829 0.93634 0.44454 1.00000
  H2 H 0.03171 0.55546 0.06366 1.00000
  H3 H 0.53171 0.06366 0.55546 1.00000
  H4 H 0.96829 0.44454 0.93634 1.00000
  H5 H 0.92358 0.27472 0.38134 1.00000
  H6 H 0.57642 0.61866 0.72528 1.00000
  H7 H 0.07642 0.72528 0.61866 1.00000
  H8 H 0.42358 0.38134 0.27472 1.00000
  Rh1 Rh 0.32489 0.17704 0.39385 1.00000
  Rh2 Rh 0.17511 0.60615 0.82296 1.00000
  Rh3 Rh 0.67511 0.82296 0.60615 1.00000
  Rh4 Rh 0.82489 0.39385 0.17704 1.00000
  Pb1 Pb 0.10288 0.00007 0.26573 1.00000
  Pb2 Pb 0.39712 0.73427 0.99993 1.00000
  Pb3 Pb 0.89712 0.99993 0.73427 1.00000
  Pb4 Pb 0.60288 0.26573 0.00007 1.00000
  Pb5 Pb 0.25000 0.38552 0.61448 1.00000
  Pb6 Pb 0.75000 0.61448 0.38552 1.00000
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