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H4PdPt

Alexandria ALEX

Alex-ID: agm005754943 · Space group: P-1 (#2)

Basic Information

Formula
H4PdPt
Alex-ID
agm005754943
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.68
ų
Cell a
4.8975
Å
Cell b
5.4892
Å
Cell c
5.6228
Å
α angle
137.06
°
β angle
102.11
°
γ angle
81.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4PdPt
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.0258
eV/atom
Corrected total energy
-48.7888
eV
Raw total energy
-48.7888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1326
eV
DOS at Fermi level
1.9397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_536_spg2

Decomposition

HPd H3Pt

Computed at

2023-07-10 01:04:34.039008

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: agm005754943).

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 agm005754943
data_agm005754943
_cell_length_a     4.89749
_cell_length_b     5.48924
_cell_length_c     5.62281
_cell_angle_alpha  137.05552
_cell_angle_beta   102.11120
_cell_angle_gamma  81.86742
_cell_volume       100.67535
_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 0.19002 0.57275 0.96004 1.00000
  H2 H 0.98582 0.20515 0.30584 1.00000
  H3 H 0.51209 0.10017 0.43462 1.00000
  H4 H 0.58279 0.70804 0.86114 1.00000
  H5 H 0.41721 0.29196 0.13886 1.00000
  H6 H 0.48791 0.89983 0.56538 1.00000
  H7 H 0.01418 0.79485 0.69416 1.00000
  H8 H 0.80998 0.42725 0.03996 1.00000
  Pd1 Pd 0.84545 0.32553 0.65445 1.00000
  Pd2 Pd 0.15455 0.67447 0.34555 1.00000
  Pt1 Pt 0.28310 0.95714 0.08671 1.00000
  Pt2 Pt 0.71690 0.04286 0.91329 1.00000
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