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Fe5H2Pd3

Alexandria ALEX

Alex-ID: agm007264240 · Space group: P1 (#1)

Basic Information

Formula
Fe5H2Pd3
Alex-ID
agm007264240
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.68
ų
Cell a
3.9100
Å
Cell b
4.7501
Å
Cell c
7.0253
Å
α angle
74.66
°
β angle
74.12
°
γ angle
65.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5H2Pd3
Fe
5.00 · 50.0%
H
2.00 · 20.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-64.1714
eV
Raw total energy
-64.1713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.4874
Total magnetisation
14.3065
μB

Additional Information

Prototype ID

A2B3C5_809_spg1

Decomposition

HPd Fe FePd2

Computed at

2024-05-29 04:27:01.201237

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: agm007264240).

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 agm007264240
data_agm007264240
_cell_length_a     3.90997
_cell_length_b     4.75012
_cell_length_c     7.02529
_cell_angle_alpha  74.65592
_cell_angle_beta   74.11830
_cell_angle_gamma  65.73433
_cell_volume       112.67545
_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 0.36310 0.84285 0.82392 1.00000
  Fe2 Fe 0.11651 0.43881 0.71162 1.00000
  Fe3 Fe 0.86864 0.58783 0.06325 1.00000
  Fe4 Fe 0.34175 0.30945 0.35403 1.00000
  Fe5 Fe 0.88199 0.03896 0.60286 1.00000
  H1 H 0.73945 0.99396 0.40676 1.00000
  H2 H 0.36066 0.56920 0.08539 1.00000
  Pd1 Pd 0.61997 0.65111 0.46870 1.00000
  Pd2 Pd 0.61236 0.21542 0.95142 1.00000
  Pd3 Pd 0.13020 0.94368 0.20339 1.00000
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