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FeNi(H3Rh)2

Alexandria ALEX

Alex-ID: agm007395151 · Space group: R3 (#146)

Basic Information

Formula
FeNi(H3Rh)2
Alex-ID
agm007395151
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
72.72
ų
Cell a
4.5033
Å
Cell b
4.4965
Å
Cell c
4.8962
Å
α angle
90.07
°
β angle
117.41
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi(H3Rh)2
Fe
1.00 · 10.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.0100
eV/atom
Corrected total energy
-48.4881
eV
Raw total energy
-48.4881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.3947
Total magnetisation
3.6602
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

FeH FeH3Rh2 NiH H8Rh3

Computed at

2024-05-09 21:23:33.246326

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: agm007395151).

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 agm007395151
data_agm007395151
_cell_length_a     4.50328
_cell_length_b     4.49651
_cell_length_c     4.89617
_cell_angle_alpha  90.07448
_cell_angle_beta   117.41462
_cell_angle_gamma  119.96552
_cell_volume       72.71503
_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 0.08094 0.53330 0.62921 1.00000
  Ni1 Ni 0.93908 0.96254 0.91571 1.00000
  H1 H 0.08237 0.10791 0.64523 1.00000
  H2 H 0.86023 0.74514 0.19618 1.00000
  H3 H 0.07922 0.32052 0.19828 1.00000
  H4 H 0.43787 0.10359 0.19717 1.00000
  H5 H 0.52199 0.95959 0.64425 1.00000
  H6 H 0.67032 0.54729 0.64586 1.00000
  Rh1 Rh 0.51468 0.75049 0.28080 1.00000
  Rh2 Rh 0.62789 0.30658 0.94984 1.00000
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