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FeNi2H7

Alexandria ALEX

Alex-ID: agm006200829 · Space group: Cm (#8)

Basic Information

Formula
FeNi2H7
Alex-ID
agm006200829
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
59.35
ų
Cell a
3.9692
Å
Cell b
4.7663
Å
Cell c
5.8062
Å
α angle
127.51
°
β angle
42.94
°
γ angle
115.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi2H7
H
7.00 · 70.0%
Fe
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-42.5131
eV
Raw total energy
-42.5131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.6837
Total magnetisation
1.3955
μB

Additional Information

Prototype ID

AB2C7_999_spg8

Decomposition

Ni3H4 NiH4 FeH

Computed at

2023-11-14 07:58:18

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: agm006200829).

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 agm006200829
data_agm006200829
_cell_length_a     3.96925
_cell_length_b     4.76625
_cell_length_c     5.80621
_cell_angle_alpha  127.51023
_cell_angle_beta   42.93856
_cell_angle_gamma  115.86464
_cell_volume       59.34731
_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
  H1 H 0.98743 0.60402 0.36556 1.00000
  H2 H 0.97050 0.13902 0.64827 1.00000
  H3 H 0.50100 0.58915 0.84960 1.00000
  H4 H 0.97078 0.13848 0.13084 1.00000
  H5 H 0.49055 0.70393 0.41231 1.00000
  H6 H 0.42460 0.14609 0.16642 1.00000
  H7 H 0.98739 0.60451 0.86242 1.00000
  Fe1 Fe 0.94604 0.38862 0.02688 1.00000
  Ni1 Ni 0.47728 0.87193 0.77313 1.00000
  Ni2 Ni 0.47683 0.87164 0.23273 1.00000
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