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Pd3Rh6W

Alexandria ALEX

Alex-ID: agm003569445 · Space group: P-31m (#162)

Basic Information

Formula
Pd3Rh6W
Alex-ID
agm003569445
Elements
3
Sites
10
Space group
P-31m (#162)
Crystal system
trigonal
Volume
157.00
ų
Cell a
5.1372
Å
Cell b
5.1372
Å
Cell c
6.8696
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Rh6W
Pd
3.00 · 30.0%
Rh
6.00 · 60.0%
W
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3143
eV/atom
Formation energy
0.1937
eV/atom
Corrected total energy
-70.7035
eV
Raw total energy
-70.7035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_426_spg191

Decomposition

Rh8W Pd11W Pd

Computed at

2022-04-01 05:27:28.621254

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: agm003569445).

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 agm003569445
data_agm003569445
_cell_length_a     5.13715
_cell_length_b     5.13715
_cell_length_c     6.86961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.00287
_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 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.66667 0.33333 0.50000 1.00000
  Pd3 Pd 0.33333 0.66667 0.50000 1.00000
  Rh1 Rh 0.58455 0.58455 0.81705 1.00000
  Rh2 Rh 0.00000 0.41545 0.81705 1.00000
  Rh3 Rh 0.41545 0.00000 0.81705 1.00000
  Rh4 Rh 0.00000 0.58455 0.18295 1.00000
  Rh5 Rh 0.41545 0.41545 0.18295 1.00000
  Rh6 Rh 0.58455 0.00000 0.18295 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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