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HEAS Data Platform · Materials Science Database

FeNi5H8

Alexandria ALEX

Alex-ID: agm007343479 · Space group: P2/m (#10)

Basic Information

Formula
FeNi5H8
Alex-ID
agm007343479
Elements
3
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
91.43
ų
Cell a
2.7345
Å
Cell b
4.8876
Å
Cell c
7.0307
Å
α angle
76.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi5H8
Fe
1.00 · 7.1%
Ni
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-64.0815
eV
Raw total energy
-64.0815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.8799
Total magnetisation
2.3146
μB

Additional Information

Prototype ID

AB5C8_149_spg1

Decomposition

Ni3H4 NiH4 FeH

Computed at

2024-05-09 21:33:42.139633

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: agm007343479).

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 agm007343479
data_agm007343479
_cell_length_a     2.73454
_cell_length_b     4.88761
_cell_length_c     7.03074
_cell_angle_alpha  76.66290
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.43404
_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 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.21758 0.83837 1.00000
  Ni2 Ni 0.50000 0.78242 0.16163 1.00000
  Ni3 Ni 0.00000 0.71845 0.83973 1.00000
  Ni4 Ni 0.00000 0.28155 0.16027 1.00000
  Ni5 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.63097 0.09847 1.00000
  H2 H 0.00000 0.36903 0.90153 1.00000
  H3 H 0.50000 0.12869 0.10147 1.00000
  H4 H 0.50000 0.87131 0.89853 1.00000
  H5 H 0.00000 0.21191 0.39755 1.00000
  H6 H 0.00000 0.78809 0.60245 1.00000
  H7 H 0.50000 0.30656 0.60101 1.00000
  H8 H 0.50000 0.69344 0.39899 1.00000
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