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HRh3Pb

Alexandria ALEX

Alex-ID: agm003077832 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
HRh3Pb
Alex-ID
agm003077832
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
298.01
ų
Cell a
7.4975
Å
Cell b
7.4975
Å
Cell c
7.4975
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HRh3Pb
Pb
4.00 · 20.0%
H
4.00 · 20.0%
Rh
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-115.6983
eV
Raw total energy
-115.6983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

HRh3Pb

Computed at

2016-01-30 04:43:22

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: agm003077832).

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 agm003077832
data_agm003077832
_cell_length_a     7.49751
_cell_length_b     7.49751
_cell_length_c     7.49751
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       298.01313
_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
  Pb1 Pb 0.62500 0.62500 0.62500 1.00000
  Pb2 Pb 0.62500 0.12500 0.62500 1.00000
  Pb3 Pb 0.12500 0.62500 0.62500 1.00000
  Pb4 Pb 0.62500 0.62500 0.12500 1.00000
  H1 H 0.12500 0.12500 0.12500 1.00000
  H2 H 0.12500 0.62500 0.12500 1.00000
  H3 H 0.62500 0.12500 0.12500 1.00000
  H4 H 0.12500 0.12500 0.62500 1.00000
  Rh1 Rh 0.81632 0.18368 0.18368 1.00000
  Rh2 Rh 0.06632 0.43368 0.43368 1.00000
  Rh3 Rh 0.43368 0.43368 0.06632 1.00000
  Rh4 Rh 0.43368 0.06632 0.06632 1.00000
  Rh5 Rh 0.06632 0.43368 0.06632 1.00000
  Rh6 Rh 0.81632 0.18368 0.81632 1.00000
  Rh7 Rh 0.43368 0.06632 0.43368 1.00000
  Rh8 Rh 0.06632 0.06632 0.43368 1.00000
  Rh9 Rh 0.18368 0.81632 0.18368 1.00000
  Rh10 Rh 0.18368 0.81632 0.81632 1.00000
  Rh11 Rh 0.18368 0.18368 0.81632 1.00000
  Rh12 Rh 0.81632 0.81632 0.18368 1.00000
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