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Fe2H5PdPt

Alexandria ALEX

Alex-ID: agm006972353 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Fe2H5PdPt
Alex-ID
agm006972353
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
150.60
ų
Cell a
7.4464
Å
Cell b
7.4464
Å
Cell c
7.4921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2H5PdPt
Fe
4.00 · 22.2%
H
10.00 · 55.6%
Pd
2.00 · 11.1%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
0.0607
eV/atom
Corrected total energy
-87.7168
eV
Raw total energy
-87.7168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
8.1689
Total magnetisation
10.3852
μB

Additional Information

Prototype ID

ABC2D5_280_spg36

Decomposition

H4Pd FeH HPd Fe11Pt13

Computed at

2024-06-24 12:00:55.825457

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: agm006972353).

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 agm006972353
data_agm006972353
_cell_length_a     7.44639
_cell_length_b     7.44639
_cell_length_c     7.49213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.74567
_cell_volume       150.59673
_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
  Fe1 Fe 0.07589 0.92411 0.16939 1.00000
  Fe2 Fe 0.92414 0.07586 0.32726 1.00000
  Fe3 Fe 0.92411 0.07589 0.66939 1.00000
  Fe4 Fe 0.07586 0.92414 0.82726 1.00000
  H1 H 0.58867 0.41133 0.99163 1.00000
  H2 H 0.20332 0.79668 0.15459 1.00000
  H3 H 0.48578 0.51422 0.21695 1.00000
  H4 H 0.79989 0.20011 0.33478 1.00000
  H5 H 0.15210 0.84790 0.49580 1.00000
  H6 H 0.41133 0.58867 0.49163 1.00000
  H7 H 0.79668 0.20332 0.65459 1.00000
  H8 H 0.51422 0.48578 0.71695 1.00000
  H9 H 0.20011 0.79989 0.83478 1.00000
  H10 H 0.84790 0.15210 0.99580 1.00000
  Pd1 Pd 0.28217 0.71783 0.49614 1.00000
  Pd2 Pd 0.71783 0.28217 0.99614 1.00000
  Pt1 Pt 0.42818 0.57182 0.98948 1.00000
  Pt2 Pt 0.57182 0.42818 0.48948 1.00000
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