Navigation

HEAS Data Platform · Materials Science Database

Fe5(Ni6H)2

Alexandria ALEX

Alex-ID: agm003370106 · Space group: C2/m (#12)

Basic Information

Formula
Fe5(Ni6H)2
Alex-ID
agm003370106
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.92
ų
Cell a
7.3562
Å
Cell b
5.2213
Å
Cell c
7.4823
Å
α angle
95.77
°
β angle
90.00
°
γ angle
134.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(Ni6H)2
Fe
5.00 · 26.3%
Ni
12.00 · 63.2%
H
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2706
eV/atom
Formation energy
0.1823
eV/atom
Corrected total energy
-114.7349
eV
Raw total energy
-114.7349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
21.4012
Total magnetisation
13.5386
μB

Additional Information

Prototype ID

A2B5C12_167_spg12

Decomposition

FeNi3 NiH FeH

Computed at

2022-03-12 02:22:28.095839

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: agm003370106).

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 agm003370106
data_agm003370106
_cell_length_a     7.35622
_cell_length_b     5.22126
_cell_length_c     7.48231
_cell_angle_alpha  95.77218
_cell_angle_beta   90.00000
_cell_angle_gamma  134.78501
_cell_volume       201.91530
_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 0.34366 0.68732 0.62547 1.00000
  Fe2 Fe 0.19462 0.38923 0.31156 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.80538 0.61077 0.68844 1.00000
  Fe5 Fe 0.65634 0.31268 0.37453 1.00000
  Ni1 Ni 0.88401 0.76803 0.13916 1.00000
  Ni2 Ni 0.11760 0.71158 0.87764 1.00000
  Ni3 Ni 0.59397 0.71158 0.87764 1.00000
  Ni4 Ni 0.18540 0.83062 0.34923 1.00000
  Ni5 Ni 0.64522 0.83062 0.34923 1.00000
  Ni6 Ni 0.59996 0.19992 0.88878 1.00000
  Ni7 Ni 0.40004 0.80008 0.11122 1.00000
  Ni8 Ni 0.81460 0.16938 0.65077 1.00000
  Ni9 Ni 0.35478 0.16938 0.65077 1.00000
  Ni10 Ni 0.88240 0.28842 0.12236 1.00000
  Ni11 Ni 0.40603 0.28842 0.12236 1.00000
  Ni12 Ni 0.11599 0.23197 0.86084 1.00000
  H1 H 0.87388 1.00000 1.00000 1.00000
  H2 H 0.12612 0.00000 0.00000 1.00000
Get direct link