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Ni3Os

Alexandria ALEX

Alex-ID: agm005494407 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni3Os
Alex-ID
agm005494407
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.25
ų
Cell a
7.7029
Å
Cell b
7.7029
Å
Cell c
7.7029
Å
α angle
152.97
°
β angle
152.97
°
γ angle
38.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Os
Ni
6.00 · 75.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1818
eV/atom
Formation energy
0.1818
eV/atom
Corrected total energy
-55.7086
eV
Raw total energy
-55.7086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
12.6968
Total magnetisation
3.4199
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Os Ni

Computed at

2023-03-19 02:43:35.814826

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: agm005494407).

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 agm005494407
data_agm005494407
_cell_length_a     7.70288
_cell_length_b     7.70288
_cell_length_c     7.70288
_cell_angle_alpha  152.96773
_cell_angle_beta   152.96773
_cell_angle_gamma  38.60175
_cell_volume       94.25121
_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 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.12354 0.12354 0.00000 1.00000
  Ni3 Ni 0.87646 0.87646 0.00000 1.00000
  Ni4 Ni 0.75000 0.25000 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.37365 0.37365 0.00000 1.00000
  Os2 Os 0.62635 0.62635 0.00000 1.00000
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