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PdRh3Au3O8

Alexandria ALEX

Alex-ID: agm061362403 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PdRh3Au3O8
Alex-ID
agm061362403
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.72
ų
Cell a
6.2667
Å
Cell b
6.2667
Å
Cell c
7.1563
Å
α angle
64.28
°
β angle
115.72
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdRh3Au3O8
Pd
1.00 · 6.7%
Rh
3.00 · 20.0%
Au
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.7998
eV/atom
Corrected total energy
-88.7415
eV
Raw total energy
-83.1232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1594
eV
DOS at Fermi level
4.7644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_34_spg12

Decomposition

Pd2O3 Au2O3 RhO2 Au

Computed at

2024-12-09 08:10:48

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: agm061362403).

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 agm061362403
data_agm061362403
_cell_length_a     6.26667
_cell_length_b     6.26667
_cell_length_c     7.15627
_cell_angle_alpha  64.27620
_cell_angle_beta   115.72380
_cell_angle_gamma  119.93833
_cell_volume       210.71889
_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 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  O1 O 0.88807 0.11193 0.66450 1.00000
  O2 O 0.11193 0.88807 0.33550 1.00000
  O3 O 0.38296 0.61704 0.65456 1.00000
  O4 O 0.61704 0.38296 0.34544 1.00000
  O5 O 0.89127 0.61404 0.66530 1.00000
  O6 O 0.10873 0.38596 0.33470 1.00000
  O7 O 0.38596 0.10873 0.66530 1.00000
  O8 O 0.61404 0.89127 0.33470 1.00000
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