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Pd3Pt2W

Alexandria ALEX

Alex-ID: agm003432030 · Space group: Immm (#71)

Basic Information

Formula
Pd3Pt2W
Alex-ID
agm003432030
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
102.17
ų
Cell a
2.6663
Å
Cell b
4.9780
Å
Cell c
8.1994
Å
α angle
107.67
°
β angle
99.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3Pt2W
Pd
3.00 · 50.0%
Pt
2.00 · 33.3%
W
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6420
eV/atom
Formation energy
0.4506
eV/atom
Corrected total energy
-38.0043
eV
Raw total energy
-38.0043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
7.2983
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

Pd6Pt2W Pt2W

Computed at

2022-02-13 22:01:05.458358

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: agm003432030).

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 agm003432030
data_agm003432030
_cell_length_a     2.66631
_cell_length_b     4.97798
_cell_length_c     8.19936
_cell_angle_alpha  107.67148
_cell_angle_beta   99.35740
_cell_angle_gamma  90.00000
_cell_volume       102.17247
_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 0.50000 0.00000 1.00000
  Pd2 Pd 0.83850 0.83849 0.67699 1.00000
  Pd3 Pd 0.16150 0.16151 0.32301 1.00000
  Pt1 Pt 0.65704 0.65704 0.31409 1.00000
  Pt2 Pt 0.34296 0.34296 0.68591 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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