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Fe5(NiH)3

Alexandria ALEX

Alex-ID: agm005687150 · Space group: P-62m (#189)

Basic Information

Formula
Fe5(NiH)3
Alex-ID
agm005687150
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
101.91
ų
Cell a
2.4607
Å
Cell b
6.9153
Å
Cell c
6.9153
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(NiH)3
Fe
5.00 · 45.5%
Ni
3.00 · 27.3%
H
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
0.0511
eV/atom
Corrected total energy
-68.8218
eV
Raw total energy
-68.8218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6872
Total magnetisation
12.8809
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

FeNi FeNi3 FeH

Computed at

2023-06-22 22:30:39.245031

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: agm005687150).

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 agm005687150
data_agm005687150
_cell_length_a     2.46066
_cell_length_b     6.91532
_cell_length_c     6.91532
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.90750
_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 0.66667 0.33333 1.00000
  Fe2 Fe 0.50000 0.33333 0.66667 1.00000
  Fe3 Fe 0.50000 0.30518 0.00000 1.00000
  Fe4 Fe 0.50000 0.69482 0.69482 1.00000
  Fe5 Fe 0.50000 0.00000 0.30518 1.00000
  Ni1 Ni 0.00000 0.64172 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.64172 1.00000
  Ni3 Ni 0.00000 0.35828 0.35828 1.00000
  H1 H 0.50000 0.81099 1.00000 1.00000
  H2 H 0.50000 0.18901 0.18901 1.00000
  H3 H 0.50000 1.00000 0.81099 1.00000
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