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Pd8RhAu2

Alexandria ALEX

Alex-ID: agm003523780 · Space group: C2/m (#12)

Basic Information

Formula
Pd8RhAu2
Alex-ID
agm003523780
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.92
ų
Cell a
4.7503
Å
Cell b
6.6846
Å
Cell c
6.6846
Å
α angle
84.67
°
β angle
78.07
°
γ angle
78.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd8RhAu2
Pd
8.00 · 72.7%
Rh
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4055
eV/atom
Formation energy
0.3702
eV/atom
Corrected total energy
-51.3767
eV
Raw total energy
-51.3767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8407
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C8_276_spg12

Decomposition

Pd3Au Pd Rh

Computed at

2022-03-17 08:58:18.616208

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: agm003523780).

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 agm003523780
data_agm003523780
_cell_length_a     4.75032
_cell_length_b     6.68463
_cell_length_c     6.68463
_cell_angle_alpha  84.67340
_cell_angle_beta   78.07355
_cell_angle_gamma  78.07355
_cell_volume       202.92070
_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
  Pd1 Pd 0.80686 0.16680 0.66943 1.00000
  Pd2 Pd 0.19314 0.33057 0.83320 1.00000
  Pd3 Pd 0.87744 0.27712 0.27712 1.00000
  Pd4 Pd 0.12256 0.72288 0.72288 1.00000
  Pd5 Pd 0.80686 0.66943 0.16680 1.00000
  Pd6 Pd 0.19314 0.83320 0.33057 1.00000
  Pd7 Pd 0.29107 0.42928 0.42928 1.00000
  Pd8 Pd 0.70893 0.57072 0.57072 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.45075 0.14684 0.14684 1.00000
  Au2 Au 0.54925 0.85316 0.85316 1.00000
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