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Fe2HPd6

Alexandria ALEX

Alex-ID: agm005691627 · Space group: Fm-3m (#225)

Basic Information

Formula
Fe2HPd6
Alex-ID
agm005691627
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
241.89
ų
Cell a
5.5471
Å
Cell b
5.5471
Å
Cell c
7.8610
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2HPd6
Fe
4.00 · 22.2%
H
2.00 · 11.1%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.1021
eV/atom
Corrected total energy
-104.4822
eV
Raw total energy
-104.4822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.5579
Total magnetisation
17.4943
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Fe2Pd7 HPd FePd2

Computed at

2023-07-07 10:03:01.783153

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: agm005691627).

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 agm005691627
data_agm005691627
_cell_length_a     5.54713
_cell_length_b     5.54714
_cell_length_c     7.86105
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99378
_cell_angle_gamma  90.00000
_cell_volume       241.89001
_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 0.00000 0.49999 0.75000 1.00000
  Fe2 Fe 0.50000 0.99999 0.75000 1.00000
  Fe3 Fe 0.50000 0.00001 0.25000 1.00000
  Fe4 Fe 1.00000 0.50001 0.25000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.99910 0.99996 0.24807 1.00000
  Pd2 Pd 0.74790 0.74801 0.50046 1.00000
  Pd3 Pd 0.75203 0.75210 0.99955 1.00000
  Pd4 Pd 0.74797 0.25210 0.50045 1.00000
  Pd5 Pd 0.75210 0.24801 0.99954 1.00000
  Pd6 Pd 0.50090 0.49996 0.25193 1.00000
  Pd7 Pd 0.00090 0.00004 0.75193 1.00000
  Pd8 Pd 0.25210 0.25199 0.49954 1.00000
  Pd9 Pd 0.24797 0.24790 0.00045 1.00000
  Pd10 Pd 0.25203 0.74790 0.49955 1.00000
  Pd11 Pd 0.24790 0.75199 0.00046 1.00000
  Pd12 Pd 0.49910 0.50004 0.74807 1.00000
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