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H4Rh4Pb3

Alexandria ALEX

Alex-ID: agm005708341 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
H4Rh4Pb3
Alex-ID
agm005708341
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.40
ų
Cell a
3.1455
Å
Cell b
4.4914
Å
Cell c
11.0443
Å
α angle
78.45
°
β angle
82.22
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Rh4Pb3
H
4.00 · 36.4%
Rh
4.00 · 36.4%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
0.0093
eV/atom
Corrected total energy
-53.3872
eV
Raw total energy
-53.3872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0710
eV
DOS at Fermi level
6.3954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

HRh3Pb H2RhPb HRhPb

Computed at

2023-06-29 20:17:36.359027

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: agm005708341).

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 agm005708341
data_agm005708341
_cell_length_a     3.14551
_cell_length_b     4.49140
_cell_length_c     11.04435
_cell_angle_alpha  78.45180
_cell_angle_beta   82.21525
_cell_angle_gamma  90.03960
_cell_volume       151.40210
_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 0.56940 0.56299 0.87340 1.00000
  H2 H 0.43059 0.43706 0.12657 1.00000
  H3 H 0.80668 0.30873 0.38108 1.00000
  H4 H 0.19329 0.69130 0.61893 1.00000
  Rh1 Rh 0.10405 0.60281 0.79791 1.00000
  Rh2 Rh 0.27034 0.27043 0.45789 1.00000
  Rh3 Rh 0.72962 0.72958 0.54213 1.00000
  Rh4 Rh 0.89592 0.39721 0.20209 1.00000
  Pb1 Pb 0.65570 0.15313 0.69645 1.00000
  Pb2 Pb 0.34426 0.84689 0.30357 1.00000
  Pb3 Pb 0.99999 0.00001 0.99998 1.00000
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