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Fe2Ni6H

Alexandria ALEX

Alex-ID: agm005748895 · Space group: Cmmm (#65)

Basic Information

Formula
Fe2Ni6H
Alex-ID
agm005748895
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.81
ų
Cell a
6.1808
Å
Cell b
6.1808
Å
Cell c
5.0480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Ni6H
Fe
4.00 · 22.2%
Ni
12.00 · 66.7%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.0466
eV/atom
Corrected total energy
-110.5753
eV
Raw total energy
-110.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
18.9050
Total magnetisation
17.0629
μB

Additional Information

Prototype ID

AB2C6_2691_spg65

Decomposition

FeNi3 NiH FeH

Computed at

2023-07-12 19:43:16.958354

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: agm005748895).

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 agm005748895
data_agm005748895
_cell_length_a     6.18083
_cell_length_b     6.18083
_cell_length_c     5.04798
_cell_angle_alpha  90.00057
_cell_angle_beta   90.00057
_cell_angle_gamma  109.48053
_cell_volume       181.80681
_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 0.37229 0.62770 0.99998 1.00000
  Fe2 Fe 0.37230 0.62771 0.50002 1.00000
  Fe3 Fe 0.62771 0.37230 0.00002 1.00000
  Fe4 Fe 0.62770 0.37229 0.49998 1.00000
  Ni1 Ni 0.74151 0.74147 0.25004 1.00000
  Ni2 Ni 0.25853 0.25849 0.24996 1.00000
  Ni3 Ni 0.25849 0.25853 0.74996 1.00000
  Ni4 Ni 0.74147 0.74151 0.75004 1.00000
  Ni5 Ni 0.00007 0.50004 0.25003 1.00000
  Ni6 Ni 0.49996 0.99993 0.24997 1.00000
  Ni7 Ni 0.99993 0.49996 0.74997 1.00000
  Ni8 Ni 0.50004 0.00007 0.75003 1.00000
  Ni9 Ni 0.12930 0.87079 0.50004 1.00000
  Ni10 Ni 0.12921 0.87070 0.99996 1.00000
  Ni11 Ni 0.87070 0.12921 0.49996 1.00000
  Ni12 Ni 0.87079 0.12930 0.00004 1.00000
  H1 H 0.00010 0.99990 0.25000 1.00000
  H2 H 0.99990 0.00010 0.75000 1.00000
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