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H6PdRh2

Alexandria ALEX

Alex-ID: agm006524847 · Space group: P-1 (#2)

Basic Information

Formula
H6PdRh2
Alex-ID
agm006524847
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
78.64
ų
Cell a
4.8071
Å
Cell b
4.8072
Å
Cell c
4.1664
Å
α angle
96.41
°
β angle
102.41
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6PdRh2
H
6.00 · 66.7%
Pd
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.0245
eV/atom
Corrected total energy
-39.5546
eV
Raw total energy
-39.5546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1092
eV
DOS at Fermi level
2.6377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_5011_spg12

Decomposition

HPd Rh H8Rh3

Computed at

2024-02-28 17:11:08.105785

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: agm006524847).

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 agm006524847
data_agm006524847
_cell_length_a     4.80712
_cell_length_b     4.80718
_cell_length_c     4.16636
_cell_angle_alpha  96.40534
_cell_angle_beta   102.41449
_cell_angle_gamma  120.01480
_cell_volume       78.63821
_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 0.28072 0.29026 0.77280 1.00000
  H2 H 0.57951 0.94387 0.77041 1.00000
  H3 H 0.71928 0.70974 0.22720 1.00000
  H4 H 0.07644 0.41198 0.23148 1.00000
  H5 H 0.42049 0.05613 0.22959 1.00000
  H6 H 0.92356 0.58802 0.76852 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33192 0.66606 0.99700 1.00000
  Rh2 Rh 0.66808 0.33394 0.00300 1.00000
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