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H4IrRh2Pb

Alexandria ALEX

Alex-ID: agm007120354 · Space group: C2 (#5)

Basic Information

Formula
H4IrRh2Pb
Alex-ID
agm007120354
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
87.69
ų
Cell a
4.7574
Å
Cell b
4.9600
Å
Cell c
4.7521
Å
α angle
109.00
°
β angle
108.87
°
γ angle
109.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4IrRh2Pb
H
4.00 · 50.0%
Ir
1.00 · 12.5%
Rh
2.00 · 25.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
0.0476
eV/atom
Corrected total energy
-39.8505
eV
Raw total energy
-39.8505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_616_spg119

Decomposition

H2RhPb Ir8Rh Ir5Rh2 H8Rh3

Computed at

2024-03-26 04:29:14.315336

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: agm007120354).

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 agm007120354
data_agm007120354
_cell_length_a     4.75736
_cell_length_b     4.95995
_cell_length_c     4.75212
_cell_angle_alpha  108.99505
_cell_angle_beta   108.87126
_cell_angle_gamma  109.23866
_cell_volume       87.68520
_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 0.37631 0.82411 0.04400 1.00000
  H2 H 0.62921 0.16452 0.90025 1.00000
  H3 H 0.09609 0.83176 0.37034 1.00000
  H4 H 0.96033 0.17990 0.62405 1.00000
  Ir1 Ir 0.19811 0.00125 0.80306 1.00000
  Rh1 Rh 0.01251 0.49990 0.98739 1.00000
  Rh2 Rh 0.82615 0.99857 0.17209 1.00000
  Pb1 Pb 0.51424 0.49999 0.48588 1.00000
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