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H6Pd2Rh

Alexandria ALEX

Alex-ID: agm006524752 · Space group: C2/m (#12)

Basic Information

Formula
H6Pd2Rh
Alex-ID
agm006524752
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
64.96
ų
Cell a
5.3659
Å
Cell b
5.4074
Å
Cell c
3.0841
Å
α angle
104.99
°
β angle
106.66
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Pd2Rh
H
6.00 · 66.7%
Pd
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.0832
eV/atom
Corrected total energy
-37.9239
eV
Raw total energy
-37.9239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_310_spg2

Decomposition

H4Pd HPd H8Rh3

Computed at

2024-02-28 18:52:28.486133

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: agm006524752).

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 agm006524752
data_agm006524752
_cell_length_a     5.36594
_cell_length_b     5.40735
_cell_length_c     3.08414
_cell_angle_alpha  104.98736
_cell_angle_beta   106.66319
_cell_angle_gamma  119.98483
_cell_volume       64.96411
_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 0.39669 0.07768 0.24031 1.00000
  H2 H 0.76735 0.76810 0.27518 1.00000
  H3 H 0.60331 0.92232 0.75969 1.00000
  H4 H 0.92379 0.60899 0.76488 1.00000
  H5 H 0.23265 0.23190 0.72482 1.00000
  H6 H 0.07621 0.39101 0.23512 1.00000
  Pd1 Pd 0.33220 0.66741 0.00249 1.00000
  Pd2 Pd 0.66780 0.33259 0.99751 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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