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Fe3H3Pd

Alexandria ALEX

Alex-ID: agm005404463 · Space group: Pm-3n (#223)

Basic Information

Formula
Fe3H3Pd
Alex-ID
agm005404463
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
119.06
ų
Cell a
4.9195
Å
Cell b
4.9195
Å
Cell c
4.9195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3H3Pd
H
6.00 · 42.9%
Fe
6.00 · 42.9%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-80.5426
eV
Raw total energy
-80.5426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7180
Total magnetisation
15.6182
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

FeH HPd Fe

Computed at

2022-10-04 04:53:50

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: agm005404463).

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 agm005404463
data_agm005404463
_cell_length_a     4.91946
_cell_length_b     4.91946
_cell_length_c     4.91946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.05652
_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 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Fe1 Fe 0.00000 0.25000 0.50000 1.00000
  Fe2 Fe 0.00000 0.75000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.75000 1.00000
  Fe4 Fe 0.75000 0.50000 0.00000 1.00000
  Fe5 Fe 0.50000 0.00000 0.25000 1.00000
  Fe6 Fe 0.25000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
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