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FeNi3H2

Alexandria ALEX

Alex-ID: agm005688447 · Space group: C2/m (#12)

Basic Information

Formula
FeNi3H2
Alex-ID
agm005688447
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.66
ų
Cell a
2.5633
Å
Cell b
4.9334
Å
Cell c
8.0419
Å
α angle
83.42
°
β angle
80.83
°
γ angle
74.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi3H2
Fe
2.00 · 16.7%
Ni
6.00 · 50.0%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.0718
eV/atom
Corrected total energy
-65.4491
eV
Raw total energy
-65.4491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.5656
Total magnetisation
6.9709
μB

Additional Information

Prototype ID

AB2C3_1453_spg12

Decomposition

FeNi3 NiH FeH

Computed at

2023-07-09 21:33:56.576874

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: agm005688447).

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 agm005688447
data_agm005688447
_cell_length_a     2.56334
_cell_length_b     4.93344
_cell_length_c     8.04187
_cell_angle_alpha  83.41901
_cell_angle_beta   80.82940
_cell_angle_gamma  74.94223
_cell_volume       96.66490
_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 0.88277 0.50919 0.72528 1.00000
  Fe2 Fe 0.11723 0.49081 0.27472 1.00000
  Ni1 Ni 0.12191 0.98309 0.77309 1.00000
  Ni2 Ni 0.87809 0.01691 0.22691 1.00000
  Ni3 Ni 0.37868 0.26592 0.97672 1.00000
  Ni4 Ni 0.62132 0.73408 0.02328 1.00000
  Ni5 Ni 0.62007 0.23924 0.52062 1.00000
  Ni6 Ni 0.37993 0.76076 0.47938 1.00000
  H1 H 0.24200 0.63277 0.88322 1.00000
  H2 H 0.75800 0.36723 0.11678 1.00000
  H3 H 0.73893 0.89408 0.62808 1.00000
  H4 H 0.26107 0.10592 0.37192 1.00000
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