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Fe2Ni8H

Alexandria ALEX

Alex-ID: agm005990161 · Space group: Immm (#71)

Basic Information

Formula
Fe2Ni8H
Alex-ID
agm005990161
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
114.83
ų
Cell a
4.1393
Å
Cell b
4.9585
Å
Cell c
6.4601
Å
α angle
112.57
°
β angle
108.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ni8H
Fe
2.00 · 18.2%
Ni
8.00 · 72.7%
H
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-66.1456
eV
Raw total energy
-66.1456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.3988
Total magnetisation
9.9086
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

FeNi8 FeNi3 NiH

Computed at

2023-07-10 12:20:25.361485

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: agm005990161).

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 agm005990161
data_agm005990161
_cell_length_a     4.13929
_cell_length_b     4.95847
_cell_length_c     6.46005
_cell_angle_alpha  112.57117
_cell_angle_beta   108.68566
_cell_angle_gamma  90.00000
_cell_volume       114.82857
_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 0.19021 0.69018 0.38041 1.00000
  Fe2 Fe 0.80979 0.30982 0.61959 1.00000
  Ni1 Ni 0.61484 0.86508 0.22968 1.00000
  Ni2 Ni 0.38518 0.63549 0.77035 1.00000
  Ni3 Ni 0.19067 0.19066 0.38133 1.00000
  Ni4 Ni 0.99999 0.25338 0.99999 1.00000
  Ni5 Ni 0.80933 0.80934 0.61867 1.00000
  Ni6 Ni 0.61482 0.36451 0.22965 1.00000
  Ni7 Ni 0.38516 0.13492 0.77032 1.00000
  Ni8 Ni 0.00001 0.74662 0.00002 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
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