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NiHRh4

Alexandria ALEX

Alex-ID: agm007353673 · Space group: C2/c (#15)

Basic Information

Formula
NiHRh4
Alex-ID
agm007353673
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
144.13
ų
Cell a
5.7836
Å
Cell b
5.7836
Å
Cell c
4.6935
Å
α angle
78.80
°
β angle
78.80
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHRh4
Ni
2.00 · 16.7%
H
2.00 · 16.7%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
0.1310
eV/atom
Corrected total energy
-75.2864
eV
Raw total energy
-75.2864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
19.6934
Total magnetisation
2.1579
μB

Additional Information

Prototype ID

ABC4_60_spg15

Decomposition

NiH Rh

Computed at

2024-07-09 23:55:43.995888

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: agm007353673).

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 agm007353673
data_agm007353673
_cell_length_a     5.78356
_cell_length_b     5.78356
_cell_length_c     4.69354
_cell_angle_alpha  78.80335
_cell_angle_beta   78.80335
_cell_angle_gamma  104.52078
_cell_volume       144.13084
_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 0.37955 0.62045 0.25000 1.00000
  Ni2 Ni 0.62045 0.37955 0.75000 1.00000
  H1 H 0.00801 0.99199 0.75000 1.00000
  H2 H 0.99199 0.00801 0.25000 1.00000
  Rh1 Rh 0.81189 0.57414 0.14054 1.00000
  Rh2 Rh 0.24552 0.96867 0.95338 1.00000
  Rh3 Rh 0.42586 0.18811 0.35946 1.00000
  Rh4 Rh 0.03133 0.75448 0.54662 1.00000
  Rh5 Rh 0.96867 0.24552 0.45338 1.00000
  Rh6 Rh 0.57414 0.81189 0.64054 1.00000
  Rh7 Rh 0.75448 0.03133 0.04662 1.00000
  Rh8 Rh 0.18811 0.42586 0.85946 1.00000
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