Navigation

HEAS Data Platform · Materials Science Database

Pd2Pt6W

Alexandria ALEX

Alex-ID: agm005654142 · Space group: C2/c (#15)

Basic Information

Formula
Pd2Pt6W
Alex-ID
agm005654142
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
290.34
ų
Cell a
5.2510
Å
Cell b
7.5218
Å
Cell c
7.5218
Å
α angle
99.92
°
β angle
94.63
°
γ angle
94.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2Pt6W
Pd
4.00 · 22.2%
Pt
12.00 · 66.7%
W
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-119.4084
eV
Raw total energy
-119.4083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
15.8274
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_2787_spg15

Decomposition

Pd5Pt6W PdPt6W

Computed at

2023-07-09 04:02:49.908824

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: agm005654142).

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 agm005654142
data_agm005654142
_cell_length_a     5.25103
_cell_length_b     7.52177
_cell_length_c     7.52177
_cell_angle_alpha  99.92222
_cell_angle_beta   94.62563
_cell_angle_gamma  94.62563
_cell_volume       290.33556
_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 0.11308 0.38421 0.35263 1.00000
  Pd2 Pd 0.38692 0.64737 0.61579 1.00000
  Pd3 Pd 0.88692 0.61579 0.64737 1.00000
  Pd4 Pd 0.61308 0.35263 0.38421 1.00000
  Pt1 Pt 0.50769 0.32175 0.73105 1.00000
  Pt2 Pt 0.99231 0.26895 0.67825 1.00000
  Pt3 Pt 0.49231 0.67825 0.26895 1.00000
  Pt4 Pt 0.00769 0.73105 0.32175 1.00000
  Pt5 Pt 0.71393 0.93575 0.56502 1.00000
  Pt6 Pt 0.78607 0.43498 0.06425 1.00000
  Pt7 Pt 0.28607 0.06425 0.43498 1.00000
  Pt8 Pt 0.21393 0.56502 0.93575 1.00000
  Pt9 Pt 0.30547 0.23334 0.04560 1.00000
  Pt10 Pt 0.19453 0.95440 0.76666 1.00000
  Pt11 Pt 0.69453 0.76666 0.95440 1.00000
  Pt12 Pt 0.80547 0.04560 0.23334 1.00000
  W1 W 0.25000 0.90056 0.09944 1.00000
  W2 W 0.75000 0.09944 0.90056 1.00000
Get direct link