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Fe(NiH2)3

Alexandria ALEX

Alex-ID: agm007447178 · Space group: C2/m (#12)

Basic Information

Formula
Fe(NiH2)3
Alex-ID
agm007447178
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
61.81
ų
Cell a
4.7708
Å
Cell b
4.7708
Å
Cell c
4.0242
Å
α angle
65.60
°
β angle
65.60
°
γ angle
49.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(NiH2)3
Fe
1.00 · 10.0%
Ni
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-44.8755
eV
Raw total energy
-44.8755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
5.2124
Total magnetisation
2.0310
μB

Additional Information

Prototype ID

AB3C6_1_spg69

Decomposition

Ni3H4 NiH4 FeH

Computed at

2024-06-24 12:05:25.015721

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: agm007447178).

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 agm007447178
data_agm007447178
_cell_length_a     4.77081
_cell_length_b     4.77081
_cell_length_c     4.02421
_cell_angle_alpha  65.59611
_cell_angle_beta   65.59611
_cell_angle_gamma  49.24804
_cell_volume       61.80551
_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
  Ni1 Ni 0.76035 0.76035 0.24594 1.00000
  Ni2 Ni 0.23965 0.23965 0.75406 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.29112 0.29112 0.32200 1.00000
  H2 H 0.14015 0.63187 0.84603 1.00000
  H3 H 0.70888 0.70888 0.67800 1.00000
  H4 H 0.63187 0.14015 0.84603 1.00000
  H5 H 0.85985 0.36813 0.15397 1.00000
  H6 H 0.36813 0.85985 0.15397 1.00000
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