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Ni5H3Rh

Alexandria ALEX

Alex-ID: agm005962834 · Space group: Amm2 (#38)

Basic Information

Formula
Ni5H3Rh
Alex-ID
agm005962834
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
152.88
ų
Cell a
4.3873
Å
Cell b
4.3873
Å
Cell c
7.9498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5H3Rh
Ni
10.00 · 55.6%
H
6.00 · 33.3%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.0033
eV/atom
Corrected total energy
-92.0393
eV
Raw total energy
-92.0393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
24.0884
Total magnetisation
3.5425
μB

Additional Information

Prototype ID

AB3C5_14_spg38

Decomposition

Ni NiH Rh

Computed at

2023-07-10 18:00:35.909568

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: agm005962834).

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 agm005962834
data_agm005962834
_cell_length_a     4.38728
_cell_length_b     4.38728
_cell_length_c     7.94982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  87.54204
_cell_volume       152.87930
_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
  Ni1 Ni 0.21520 0.21520 0.00000 1.00000
  Ni2 Ni 0.71229 0.29292 0.50000 1.00000
  Ni3 Ni 0.71244 0.29334 0.16149 1.00000
  Ni4 Ni 0.71244 0.29334 0.83851 1.00000
  Ni5 Ni 0.29334 0.71244 0.83851 1.00000
  Ni6 Ni 0.29334 0.71244 0.16149 1.00000
  Ni7 Ni 0.29292 0.71229 0.50000 1.00000
  Ni8 Ni 0.78915 0.78915 0.33035 1.00000
  Ni9 Ni 0.79119 0.79119 0.00000 1.00000
  Ni10 Ni 0.78915 0.78915 0.66965 1.00000
  H1 H 0.98293 0.98293 0.16073 1.00000
  H2 H 0.96866 0.96866 0.50000 1.00000
  H3 H 0.98293 0.98293 0.83927 1.00000
  H4 H 0.51464 0.51464 0.33185 1.00000
  H5 H 0.50668 0.50668 0.00000 1.00000
  H6 H 0.51464 0.51464 0.66815 1.00000
  Rh1 Rh 0.21403 0.21403 0.32937 1.00000
  Rh2 Rh 0.21403 0.21403 0.67063 1.00000
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