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FeH6(IrPd)2

Alexandria ALEX

Alex-ID: agm006573641 · Space group: C2/m (#12)

Basic Information

Formula
FeH6(IrPd)2
Alex-ID
agm006573641
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.87
ų
Cell a
5.1639
Å
Cell b
5.1639
Å
Cell c
5.3320
Å
α angle
73.13
°
β angle
73.13
°
γ angle
49.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH6(IrPd)2
Fe
1.00 · 9.1%
H
6.00 · 54.5%
Ir
2.00 · 18.2%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
0.0772
eV/atom
Corrected total energy
-55.1594
eV
Raw total energy
-55.1594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
5.1948
Total magnetisation
3.3638
μB

Additional Information

Prototype ID

AB2C2D6_22_spg2

Decomposition

Fe3Ir8 H4Pd FeH HPd

Computed at

2024-06-24 12:00:17.132545

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: agm006573641).

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 agm006573641
data_agm006573641
_cell_length_a     5.16389
_cell_length_b     5.16389
_cell_length_c     5.33198
_cell_angle_alpha  73.12693
_cell_angle_beta   73.12693
_cell_angle_gamma  49.11249
_cell_volume       101.86868
_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 0.50000 1.00000
  H1 H 0.82994 0.82994 0.09406 1.00000
  H2 H 0.07820 0.61901 0.46348 1.00000
  H3 H 0.38099 0.92180 0.53652 1.00000
  H4 H 0.92180 0.38099 0.53652 1.00000
  H5 H 0.61901 0.07820 0.46348 1.00000
  H6 H 0.17006 0.17006 0.90594 1.00000
  Ir1 Ir 0.03074 0.03074 0.74006 1.00000
  Ir2 Ir 0.96926 0.96926 0.25994 1.00000
  Pd1 Pd 0.65734 0.65734 0.97661 1.00000
  Pd2 Pd 0.34266 0.34266 0.02339 1.00000
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