Navigation

HEAS Data Platform · Materials Science Database

Ni2H5Rh2

Alexandria ALEX

Alex-ID: agm006964352 · Space group: Cmcm (#63)

Basic Information

Formula
Ni2H5Rh2
Alex-ID
agm006964352
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.43
ų
Cell a
5.6533
Å
Cell b
5.6533
Å
Cell c
8.6477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H5Rh2
Ni
4.00 · 22.2%
H
10.00 · 55.6%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.0172
eV/atom
Corrected total energy
-85.2491
eV
Raw total energy
-85.2491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1887_spg63

Decomposition

H8Rh3 NiH Rh

Computed at

2024-03-15 19:49:47.792241

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: agm006964352).

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 agm006964352
data_agm006964352
_cell_length_a     5.65326
_cell_length_b     5.65326
_cell_length_c     8.64765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.65712
_cell_volume       135.43265
_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 0.37665 0.62494 0.50631 1.00000
  Ni2 Ni 0.62494 0.37665 0.00631 1.00000
  Ni3 Ni 0.37665 0.62494 0.99369 1.00000
  Ni4 Ni 0.62494 0.37665 0.49369 1.00000
  H1 H 0.50085 0.49183 0.87821 1.00000
  H2 H 0.19879 0.80303 0.04855 1.00000
  H3 H 0.49183 0.50085 0.12179 1.00000
  H4 H 0.81517 0.19317 0.25000 1.00000
  H5 H 0.19879 0.80303 0.45145 1.00000
  H6 H 0.49183 0.50085 0.37821 1.00000
  H7 H 0.80303 0.19879 0.54855 1.00000
  H8 H 0.50085 0.49183 0.62179 1.00000
  H9 H 0.19317 0.81517 0.75000 1.00000
  H10 H 0.80303 0.19879 0.95145 1.00000
  Rh1 Rh 0.22537 0.78172 0.25000 1.00000
  Rh2 Rh 0.96822 0.02437 0.25000 1.00000
  Rh3 Rh 0.78172 0.22537 0.75000 1.00000
  Rh4 Rh 0.02437 0.96822 0.75000 1.00000
Get direct link