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NiRh2

Alexandria ALEX

Alex-ID: agm005483075 · Space group: Cmmm (#65)

Basic Information

Formula
NiRh2
Alex-ID
agm005483075
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
81.41
ų
Cell a
6.9149
Å
Cell b
6.9149
Å
Cell c
4.4855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiRh2
Ni
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2094
eV/atom
Formation energy
0.2094
eV/atom
Corrected total energy
-39.7173
eV
Raw total energy
-39.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.3246
Total magnetisation
1.0924
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Rh Ni

Computed at

2023-03-21 16:29:45.576617

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: agm005483075).

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 agm005483075
data_agm005483075
_cell_length_a     6.91490
_cell_length_b     6.91490
_cell_length_c     4.48552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.69346
_cell_volume       81.40793
_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 0.17049 0.82951 0.00000 1.00000
  Ni2 Ni 0.82951 0.17049 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.66708 0.33292 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.33292 0.66708 0.50000 1.00000
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