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FeH6Pd

Alexandria ALEX

Alex-ID: agm007362134 · Space group: C2/m (#12)

Basic Information

Formula
FeH6Pd
Alex-ID
agm007362134
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
64.13
ų
Cell a
2.6738
Å
Cell b
5.1118
Å
Cell c
4.9350
Å
α angle
100.67
°
β angle
104.42
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH6Pd
Fe
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
0.1198
eV/atom
Corrected total energy
-32.1352
eV
Raw total energy
-32.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
1.9344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_308_spg2

Decomposition

H4Pd FeH H2

Computed at

2025-06-26 16:19:23

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: agm007362134).

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 agm007362134
data_agm007362134
_cell_length_a     2.67385
_cell_length_b     5.11182
_cell_length_c     4.93501
_cell_angle_alpha  100.66726
_cell_angle_beta   104.41518
_cell_angle_gamma  89.99308
_cell_volume       64.12525
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.91208 0.30867 0.80845 1.00000
  H2 H 0.57151 0.22399 0.15577 1.00000
  H3 H 0.11073 0.50779 0.24073 1.00000
  H4 H 0.42849 0.77601 0.84423 1.00000
  H5 H 0.08792 0.69133 0.19155 1.00000
  H6 H 0.88927 0.49221 0.75927 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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