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H5(PdPt)3

Alexandria ALEX

Alex-ID: agm005686967 · Space group: Pmm2 (#25)

Basic Information

Formula
H5(PdPt)3
Alex-ID
agm005686967
Elements
3
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
111.83
ų
Cell a
2.9746
Å
Cell b
4.3062
Å
Cell c
8.7304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5(PdPt)3
H
5.00 · 45.5%
Pd
3.00 · 27.3%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-50.8731
eV
Raw total energy
-50.8731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_11_spg25

Decomposition

HPd Pt H3Pt

Computed at

2023-06-22 22:30:16.651756

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: agm005686967).

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 agm005686967
data_agm005686967
_cell_length_a     2.97464
_cell_length_b     4.30620
_cell_length_c     8.73045
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.83183
_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
  H1 H 0.00000 0.99241 0.15318 1.00000
  H2 H 0.00000 0.99241 0.84682 1.00000
  H3 H 0.00000 0.99632 0.50000 1.00000
  H4 H 0.50000 0.50332 0.67410 1.00000
  H5 H 0.50000 0.50332 0.32590 1.00000
  Pd1 Pd 0.00000 0.24704 0.66803 1.00000
  Pd2 Pd 0.50000 0.74848 0.50000 1.00000
  Pd3 Pd 0.00000 0.24704 0.33197 1.00000
  Pt1 Pt 0.50000 0.74381 0.15922 1.00000
  Pt2 Pt 0.00000 0.28204 1.00000 1.00000
  Pt3 Pt 0.50000 0.74381 0.84078 1.00000
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