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HEAS Data Platform · Materials Science Database

FeNi8H5

Alexandria ALEX

Alex-ID: agm006115448 · Space group: C2/m (#12)

Basic Information

Formula
FeNi8H5
Alex-ID
agm006115448
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.99
ų
Cell a
2.5685
Å
Cell b
6.5124
Å
Cell c
6.8185
Å
α angle
103.09
°
β angle
100.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi8H5
Fe
1.00 · 7.1%
Ni
8.00 · 57.1%
H
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.0757
eV/atom
Corrected total energy
-71.9917
eV
Raw total energy
-71.9917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
10.4225
Total magnetisation
4.6377
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

FeNi3 NiH

Computed at

2023-07-10 10:52:21.520481

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: agm006115448).

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 agm006115448
data_agm006115448
_cell_length_a     2.56845
_cell_length_b     6.51239
_cell_length_c     6.81849
_cell_angle_alpha  103.08819
_cell_angle_beta   100.85619
_cell_angle_gamma  90.00000
_cell_volume       108.99176
_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 0.50001 0.50001 0.00002 1.00000
  Ni1 Ni 0.24112 0.17015 0.48223 1.00000
  Ni2 Ni 0.75888 0.82982 0.51776 1.00000
  Ni3 Ni 0.16252 0.49953 0.32505 1.00000
  Ni4 Ni 0.83750 0.50044 0.67499 1.00000
  Ni5 Ni 0.09082 0.82261 0.18164 1.00000
  Ni6 Ni 0.90918 0.17739 0.81836 1.00000
  Ni7 Ni 0.42803 0.82844 0.85607 1.00000
  Ni8 Ni 0.57196 0.17153 0.14393 1.00000
  H1 H 0.29754 0.66146 0.59509 1.00000
  H2 H 0.70244 0.33852 0.40487 1.00000
  H3 H 0.33323 0.01686 0.66645 1.00000
  H4 H 0.66682 0.98320 0.33364 1.00000
  H5 H 0.99995 0.00004 0.99989 1.00000
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