Navigation

HEAS Data Platform · Materials Science Database

Cu3Os

Alexandria ALEX

Alex-ID: agm005494079 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cu3Os
Alex-ID
agm005494079
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
100.98
ų
Cell a
5.2600
Å
Cell b
5.2600
Å
Cell c
4.2142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Os
Cu
6.00 · 75.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4745
eV/atom
Formation energy
0.4745
eV/atom
Corrected total energy
-43.6230
eV
Raw total energy
-43.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
8.7680
Total magnetisation
0.4151
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Os Cu

Computed at

2023-03-18 19:58:17.012616

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: agm005494079).

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 agm005494079
data_agm005494079
_cell_length_a     5.26005
_cell_length_b     5.26005
_cell_length_c     4.21423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       100.97825
_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 0.83397 0.16603 0.25000 1.00000
  Cu2 Cu 0.16603 0.83397 0.75000 1.00000
  Cu3 Cu 0.83397 0.66794 0.25000 1.00000
  Cu4 Cu 0.16603 0.33206 0.75000 1.00000
  Cu5 Cu 0.33206 0.16603 0.25000 1.00000
  Cu6 Cu 0.66794 0.83397 0.75000 1.00000
  Os1 Os 0.33333 0.66667 0.25000 1.00000
  Os2 Os 0.66667 0.33333 0.75000 1.00000
Get direct link