Navigation

HEAS Data Platform · Materials Science Database

Pd4Pt9

Alexandria ALEX

Alex-ID: agm029357864 · Space group: I4/m (#87)

Basic Information

Formula
Pd4Pt9
Alex-ID
agm029357864
Elements
2
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
201.81
ų
Cell a
7.3927
Å
Cell b
7.3927
Å
Cell c
7.3927
Å
α angle
94.16
°
β angle
94.16
°
γ angle
148.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4Pt9
Pd
4.00 · 30.8%
Pt
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-75.5436
eV
Raw total energy
-75.5436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
30.1809
Total magnetisation
-0.0059
μB

Additional Information

Prototype ID

A4B9_2_spg87

Decomposition

PdPt4 Pd2Pt3

Computed at

2024-09-25 00:47:55.374451

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: agm029357864).

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 agm029357864
data_agm029357864
_cell_length_a     7.39272
_cell_length_b     7.39272
_cell_length_c     7.39272
_cell_angle_alpha  94.15790
_cell_angle_beta   94.15790
_cell_angle_gamma  148.75857
_cell_volume       201.80862
_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 0.23222 0.84530 0.07752 1.00000
  Pd2 Pd 0.76778 0.15470 0.92248 1.00000
  Pd3 Pd 0.15470 0.23222 0.38692 1.00000
  Pd4 Pd 0.84530 0.76778 0.61308 1.00000
  Pt1 Pt 0.07648 0.61614 0.69261 1.00000
  Pt2 Pt 0.38386 0.07648 0.46034 1.00000
  Pt3 Pt 0.92352 0.38386 0.30739 1.00000
  Pt4 Pt 0.61614 0.92352 0.53966 1.00000
  Pt5 Pt 0.30821 0.46252 0.77073 1.00000
  Pt6 Pt 0.69179 0.53748 0.22927 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
  Pt8 Pt 0.46252 0.69179 0.15431 1.00000
  Pt9 Pt 0.53748 0.30821 0.84569 1.00000
Get direct link