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H7PdPt4

Alexandria ALEX

Alex-ID: agm007337593 · Space group: Cm (#8)

Basic Information

Formula
H7PdPt4
Alex-ID
agm007337593
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.23
ų
Cell a
3.2387
Å
Cell b
3.2387
Å
Cell c
13.9624
Å
α angle
85.93
°
β angle
85.93
°
γ angle
50.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7PdPt4
H
7.00 · 58.3%
Pd
1.00 · 8.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
0.0410
eV/atom
Corrected total energy
-51.7313
eV
Raw total energy
-51.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_952_spg8

Decomposition

HPd Pt H3Pt

Computed at

2024-03-16 01:57:27.458339

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: agm007337593).

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 agm007337593
data_agm007337593
_cell_length_a     3.23868
_cell_length_b     3.23868
_cell_length_c     13.96244
_cell_angle_alpha  85.93493
_cell_angle_beta   85.93493
_cell_angle_gamma  50.85364
_cell_volume       113.22906
_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 0.48793 0.48793 0.67001 1.00000
  H2 H 0.47198 0.47198 0.33422 1.00000
  H3 H 0.76421 0.76421 0.56882 1.00000
  H4 H 0.19694 0.19694 0.43716 1.00000
  H5 H 0.39543 0.39543 0.82184 1.00000
  H6 H 0.69087 0.69087 0.96541 1.00000
  H7 H 0.57397 0.57397 0.18163 1.00000
  Pd1 Pd 0.98714 0.98714 0.00957 1.00000
  Pt1 Pt 0.75472 0.75472 0.35860 1.00000
  Pt2 Pt 0.20428 0.20428 0.64704 1.00000
  Pt3 Pt 0.69303 0.69303 0.83652 1.00000
  Pt4 Pt 0.27528 0.27528 0.16917 1.00000
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