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Ni2Os

Alexandria ALEX

Alex-ID: agm005462009 · Space group: C2/m (#12)

Basic Information

Formula
Ni2Os
Alex-ID
agm005462009
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.08
ų
Cell a
4.8824
Å
Cell b
4.8824
Å
Cell c
6.0766
Å
α angle
75.47
°
β angle
75.47
°
γ angle
31.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Os
Ni
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
0.1078
eV/atom
Corrected total energy
-44.9483
eV
Raw total energy
-44.9483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
8.5418
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2455_spg12

Decomposition

Os Ni

Computed at

2023-03-21 15:32:46.191439

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: agm005462009).

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 agm005462009
data_agm005462009
_cell_length_a     4.88237
_cell_length_b     4.88237
_cell_length_c     6.07655
_cell_angle_alpha  75.47052
_cell_angle_beta   75.47052
_cell_angle_gamma  31.50813
_cell_volume       73.08437
_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 0.02524 0.02524 0.69639 1.00000
  Ni2 Ni 0.63952 0.63952 0.96927 1.00000
  Ni3 Ni 0.36048 0.36048 0.03073 1.00000
  Ni4 Ni 0.97476 0.97476 0.30361 1.00000
  Os1 Os 0.69635 0.69635 0.35662 1.00000
  Os2 Os 0.30365 0.30365 0.64338 1.00000
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