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H3Rh2Pb

Alexandria ALEX

Alex-ID: agm005688512 · Space group: C2/m (#12)

Basic Information

Formula
H3Rh2Pb
Alex-ID
agm005688512
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.47
ų
Cell a
3.3177
Å
Cell b
8.3407
Å
Cell c
6.3963
Å
α angle
127.77
°
β angle
90.14
°
γ angle
101.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3Rh2Pb
H
6.00 · 50.0%
Rh
4.00 · 33.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.0521
eV/atom
Corrected total energy
-56.8858
eV
Raw total energy
-56.8858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.7101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1873_spg12

Decomposition

HRh3Pb H2RhPb H8Rh3

Computed at

2023-07-10 00:44:21.266510

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: agm005688512).

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 agm005688512
data_agm005688512
_cell_length_a     3.31768
_cell_length_b     8.34071
_cell_length_c     6.39634
_cell_angle_alpha  127.77345
_cell_angle_beta   90.13630
_cell_angle_gamma  101.30694
_cell_volume       135.46743
_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 0.29322 0.58549 0.66487 1.00000
  H2 H 0.85902 0.71922 0.58495 1.00000
  H3 H 0.66556 0.33085 0.64647 1.00000
  H4 H 0.33444 0.66915 0.35353 1.00000
  H5 H 0.14098 0.28078 0.41505 1.00000
  H6 H 0.70678 0.41451 0.33513 1.00000
  Rh1 Rh 0.40901 0.81977 0.72112 1.00000
  Rh2 Rh 0.59099 0.18023 0.27888 1.00000
  Rh3 Rh 0.77962 0.55877 0.22562 1.00000
  Rh4 Rh 0.22038 0.44123 0.77438 1.00000
  Pb1 Pb 0.91641 0.83250 0.11364 1.00000
  Pb2 Pb 0.08359 0.16750 0.88636 1.00000
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