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Cu5Os3

Alexandria ALEX

Alex-ID: agm005494082 · Space group: Cmmm (#65)

Basic Information

Formula
Cu5Os3
Alex-ID
agm005494082
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
104.58
ų
Cell a
5.3514
Å
Cell b
5.3514
Å
Cell c
3.6561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Os3
Cu
5.00 · 62.5%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4432
eV/atom
Formation energy
0.4432
eV/atom
Corrected total energy
-50.9437
eV
Raw total energy
-50.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4171
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Os Cu

Computed at

2023-03-18 20:16:16.931426

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: agm005494082).

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 agm005494082
data_agm005494082
_cell_length_a     5.35143
_cell_length_b     5.35143
_cell_length_c     3.65608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.78254
_cell_volume       104.57866
_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
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.76267 0.23733 0.50000 1.00000
  Cu5 Cu 0.23733 0.76267 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.25954 0.25954 0.50000 1.00000
  Os3 Os 0.74046 0.74046 0.50000 1.00000
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