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H6Pd2Pt

Alexandria ALEX

Alex-ID: agm097916359 · Space group: Amm2 (#38)

Basic Information

Formula
H6Pd2Pt
Alex-ID
agm097916359
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
82.60
ų
Cell a
3.6448
Å
Cell b
3.4147
Å
Cell c
6.8343
Å
α angle
103.81
°
β angle
90.02
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6Pd2Pt
H
6.00 · 66.7%
Pd
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.0343
eV/atom
Corrected total energy
-36.2211
eV
Raw total energy
-36.2211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
1.8333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3073_spg38

Decomposition

H4Pd HPd H3Pt

Computed at

2025-04-06 23:47:46

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: agm097916359).

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 agm097916359
data_agm097916359
_cell_length_a     3.64477
_cell_length_b     3.41467
_cell_length_c     6.83429
_cell_angle_alpha  103.81119
_cell_angle_beta   90.02376
_cell_angle_gamma  89.97609
_cell_volume       82.59814
_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 0.55570 0.57798 0.02131 1.00000
  H2 H 0.55521 0.30884 0.47559 1.00000
  H3 H 0.55589 0.95512 0.77159 1.00000
  H4 H 0.05958 0.14665 0.15088 1.00000
  H5 H 0.05548 0.43975 0.74145 1.00000
  H6 H 0.05183 0.73987 0.34353 1.00000
  Pd1 Pd 0.05575 0.60846 0.07150 1.00000
  Pd2 Pd 0.05509 0.27927 0.42555 1.00000
  Pt1 Pt 0.55548 0.44406 0.74861 1.00000
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