Navigation

HEAS Data Platform · Materials Science Database

Ni2OsRh

Alexandria ALEX

Alex-ID: agm002867904 · Space group: I-42d (#122)

Basic Information

Formula
Ni2OsRh
Alex-ID
agm002867904
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.04
ų
Cell a
6.6086
Å
Cell b
6.6086
Å
Cell c
5.3199
Å
α angle
51.60
°
β angle
51.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2OsRh
Rh
2.00 · 25.0%
Os
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6948
eV/atom
Formation energy
0.6944
eV/atom
Corrected total energy
-54.7430
eV
Raw total energy
-54.7430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

OsRh8 Ni Os

Computed at

2016-12-29 17:58:41

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: agm002867904).

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 agm002867904
data_agm002867904
_cell_length_a     6.60862
_cell_length_b     6.60862
_cell_length_c     5.31986
_cell_angle_alpha  51.60149
_cell_angle_beta   51.60149
_cell_angle_gamma  90.00000
_cell_volume       111.03790
_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
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.63844 0.12500 0.25000 1.00000
  Ni2 Ni 0.11156 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.36156 0.75000 1.00000
  Ni4 Ni 0.87500 0.88844 0.75000 1.00000
Get direct link