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H12Pd5Rh2

Alexandria ALEX

Alex-ID: agm003370153 · Space group: C2/m (#12)

Basic Information

Formula
H12Pd5Rh2
Alex-ID
agm003370153
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.04
ų
Cell a
5.2918
Å
Cell b
5.8487
Å
Cell c
5.8668
Å
α angle
105.96
°
β angle
90.00
°
γ angle
116.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H12Pd5Rh2
H
12.00 · 63.2%
Pd
5.00 · 26.3%
Rh
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.0370
eV/atom
Corrected total energy
-80.2473
eV
Raw total energy
-80.2473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
4.0500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_109_spg12

Decomposition

H4Pd HPd H8Rh3

Computed at

2022-02-06 21:26:26.160092

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: agm003370153).

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 agm003370153
data_agm003370153
_cell_length_a     5.29180
_cell_length_b     5.84870
_cell_length_c     5.86685
_cell_angle_alpha  105.96296
_cell_angle_beta   90.00000
_cell_angle_gamma  116.89722
_cell_volume       154.04440
_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 0.97074 0.94148 0.18159 1.00000
  H2 H 0.09363 0.64169 0.90311 1.00000
  H3 H 0.54805 0.64169 0.90311 1.00000
  H4 H 0.09910 0.69701 0.43065 1.00000
  H5 H 0.59791 0.69701 0.43065 1.00000
  H6 H 0.50305 0.00609 0.79880 1.00000
  H7 H 0.49695 0.99391 0.20120 1.00000
  H8 H 0.90090 0.30299 0.56935 1.00000
  H9 H 0.40209 0.30299 0.56935 1.00000
  H10 H 0.90637 0.35831 0.09689 1.00000
  H11 H 0.45195 0.35831 0.09689 1.00000
  H12 H 0.02926 0.05852 0.81841 1.00000
  Pd1 Pd 0.28514 0.57028 0.64152 1.00000
  Pd2 Pd 0.29841 0.59683 0.16864 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.70159 0.40317 0.83136 1.00000
  Pd5 Pd 0.71486 0.42972 0.35848 1.00000
  Rh1 Rh 0.75319 0.00000 0.00000 1.00000
  Rh2 Rh 0.24681 1.00000 1.00000 1.00000
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