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NiH3Rh

Alexandria ALEX

Alex-ID: agm006704236 · Space group: C2/m (#12)

Basic Information

Formula
NiH3Rh
Alex-ID
agm006704236
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
75.61
ų
Cell a
5.1835
Å
Cell b
5.1835
Å
Cell c
5.7719
Å
α angle
65.16
°
β angle
65.16
°
γ angle
32.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH3Rh
Ni
2.00 · 20.0%
H
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.0101
eV/atom
Corrected total energy
-45.8097
eV
Raw total energy
-45.8097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
5.7954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_676_spg12

Decomposition

H8Rh3 NiH Rh

Computed at

2024-02-24 09:57:53

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: agm006704236).

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 agm006704236
data_agm006704236
_cell_length_a     5.18348
_cell_length_b     5.18348
_cell_length_c     5.77189
_cell_angle_alpha  65.15817
_cell_angle_beta   65.15817
_cell_angle_gamma  32.84249
_cell_volume       75.60977
_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 0.78401 0.78401 0.14593 1.00000
  Ni2 Ni 0.21599 0.21599 0.85407 1.00000
  H1 H 0.61830 0.61830 0.40092 1.00000
  H2 H 0.38170 0.38170 0.59908 1.00000
  H3 H 0.36828 0.36828 0.07949 1.00000
  H4 H 0.63172 0.63172 0.92051 1.00000
  H5 H 0.87387 0.87387 0.34214 1.00000
  H6 H 0.12613 0.12613 0.65786 1.00000
  Rh1 Rh 0.48725 0.48725 0.26030 1.00000
  Rh2 Rh 0.51275 0.51275 0.73970 1.00000
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