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Ni5OsRh4

Alexandria ALEX

Alex-ID: agm006123732 · Space group: C2/m (#12)

Basic Information

Formula
Ni5OsRh4
Alex-ID
agm006123732
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.86
ų
Cell a
3.7390
Å
Cell b
5.1710
Å
Cell c
7.7849
Å
α angle
118.79
°
β angle
103.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5OsRh4
Ni
5.00 · 50.0%
Os
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
0.0627
eV/atom
Corrected total energy
-68.9283
eV
Raw total energy
-68.9283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.3789
Total magnetisation
2.1384
μB

Additional Information

Prototype ID

AB4C5_275_spg12

Decomposition

OsRh8 Ni Os

Computed at

2023-10-17 17:26:02

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: agm006123732).

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 agm006123732
data_agm006123732
_cell_length_a     3.73901
_cell_length_b     5.17104
_cell_length_c     7.78486
_cell_angle_alpha  118.78947
_cell_angle_beta   103.89518
_cell_angle_gamma  90.00001
_cell_volume       126.86337
_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 0.29933 0.20230 0.59867 1.00000
  Ni2 Ni 0.09721 0.38869 0.19442 1.00000
  Ni3 Ni 0.90279 0.61131 0.80558 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.70067 0.79770 0.40133 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.70040 0.29798 0.40080 1.00000
  Rh2 Rh 0.09868 0.88729 0.19737 1.00000
  Rh3 Rh 0.29960 0.70202 0.59920 1.00000
  Rh4 Rh 0.90132 0.11271 0.80263 1.00000
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