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HEAS Data Platform · Materials Science Database

Ni5Os

Alexandria ALEX

Alex-ID: agm005450129 · Space group: F-43m (#216)

Basic Information

Formula
Ni5Os
Alex-ID
agm005450129
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
69.86
ų
Cell a
4.6230
Å
Cell b
4.6230
Å
Cell c
4.6230
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Os
Ni
5.00 · 83.3%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2509
eV/atom
Formation energy
0.2509
eV/atom
Corrected total energy
-38.6439
eV
Raw total energy
-38.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6982
Total magnetisation
3.8202
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Os Ni

Computed at

2023-03-21 15:50:56.540207

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: agm005450129).

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 agm005450129
data_agm005450129
_cell_length_a     4.62297
_cell_length_b     4.62297
_cell_length_c     4.62297
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       69.86298
_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 0.62478 0.62478 0.12565 1.00000
  Ni2 Ni 0.25000 0.25000 0.25000 1.00000
  Ni3 Ni 0.62478 0.62478 0.62478 1.00000
  Ni4 Ni 0.12565 0.62478 0.62478 1.00000
  Ni5 Ni 0.62478 0.12565 0.62478 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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