Navigation

HEAS Data Platform · Materials Science Database

FeNiH3

Alexandria ALEX

Alex-ID: agm007619981 · Space group: P1 (#1)

Basic Information

Formula
FeNiH3
Alex-ID
agm007619981
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
67.21
ų
Cell a
4.0281
Å
Cell b
4.4197
Å
Cell c
4.6403
Å
α angle
66.98
°
β angle
63.91
°
γ angle
71.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNiH3
Fe
2.00 · 20.0%
Ni
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
0.0302
eV/atom
Corrected total energy
-47.6294
eV
Raw total energy
-47.6294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.6741
Total magnetisation
4.9360
μB

Additional Information

Prototype ID

ABC3_240_spg140

Decomposition

Ni3H4 NiH4 FeH

Computed at

2024-06-24 12:07:09.766147

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: agm007619981).

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 agm007619981
data_agm007619981
_cell_length_a     4.02813
_cell_length_b     4.41966
_cell_length_c     4.64030
_cell_angle_alpha  66.98439
_cell_angle_beta   63.91428
_cell_angle_gamma  71.43975
_cell_volume       67.21087
_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 0.65387 0.17774 0.60044 1.00000
  Fe2 Fe 0.36065 0.79567 0.52655 1.00000
  Ni1 Ni 0.30796 0.41209 0.15017 1.00000
  Ni2 Ni 0.95296 0.99515 0.05180 1.00000
  H1 H 0.83658 0.60159 0.32041 1.00000
  H2 H 0.08714 0.09340 0.28788 1.00000
  H3 H 0.28119 0.43710 0.51188 1.00000
  H4 H 0.40525 0.81702 0.87927 1.00000
  H5 H 0.90616 0.83327 0.80137 1.00000
  H6 H 0.71424 0.33800 0.86525 1.00000
Get direct link