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Cu(NiOs)2

Alexandria ALEX

Alex-ID: agm005407074 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu(NiOs)2
Alex-ID
agm005407074
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
67.13
ų
Cell a
6.6841
Å
Cell b
6.6841
Å
Cell c
6.6841
Å
α angle
151.67
°
β angle
151.67
°
γ angle
40.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(NiOs)2
Cu
1.00 · 20.0%
Ni
2.00 · 40.0%
Os
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6332
eV/atom
Formation energy
0.6332
eV/atom
Corrected total energy
-35.0210
eV
Raw total energy
-35.0210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8541
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Cu Ni Os

Computed at

2023-03-17 18:32:18.703595

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: agm005407074).

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 agm005407074
data_agm005407074
_cell_length_a     6.68413
_cell_length_b     6.68413
_cell_length_c     6.68413
_cell_angle_alpha  151.66706
_cell_angle_beta   151.66706
_cell_angle_gamma  40.49971
_cell_volume       67.12690
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.59915 0.59915 0.00000 1.00000
  Os2 Os 0.40085 0.40085 0.00000 1.00000
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