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Pd4Pt4W

Alexandria ALEX

Alex-ID: agm006048321 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pd4Pt4W
Alex-ID
agm006048321
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.32
ų
Cell a
3.9496
Å
Cell b
6.2590
Å
Cell c
6.2590
Å
α angle
84.29
°
β angle
71.61
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4Pt4W
Pd
4.00 · 44.4%
Pt
4.00 · 44.4%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1658
eV/atom
Corrected total energy
-59.5690
eV
Raw total energy
-59.5690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
9.8862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Pd4Pt4W

Computed at

2023-08-10 23:43:05.926448

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: agm006048321).

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 agm006048321
data_agm006048321
_cell_length_a     3.94960
_cell_length_b     6.25901
_cell_length_c     6.25901
_cell_angle_alpha  84.28682
_cell_angle_beta   71.60820
_cell_angle_gamma  71.60819
_cell_volume       139.32349
_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 0.00003 0.67094 0.32901 1.00000
  Pd2 Pd 0.99997 0.32906 0.67099 1.00000
  Pd3 Pd 0.67096 0.32901 0.32906 1.00000
  Pd4 Pd 0.32904 0.67099 0.67094 1.00000
  Pt1 Pt 0.33850 0.32305 0.99995 1.00000
  Pt2 Pt 0.66150 0.67695 0.00005 1.00000
  Pt3 Pt 0.66155 0.99995 0.67695 1.00000
  Pt4 Pt 0.33845 0.00005 0.32305 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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