Navigation

HEAS Data Platform · Materials Science Database

Cd2CuOs

Alexandria ALEX

Alex-ID: agm002822982 · Space group: I-42d (#122)

Basic Information

Formula
Cd2CuOs
Alex-ID
agm002822982
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.34
ų
Cell a
3.8913
Å
Cell b
3.8913
Å
Cell c
9.9848
Å
α angle
78.76
°
β angle
78.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2CuOs
Os
2.00 · 25.0%
Cu
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8709
eV/atom
Formation energy
0.8709
eV/atom
Corrected total energy
-27.5068
eV
Raw total energy
-27.5068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.2279
Total magnetisation
0.3234
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cd Cu Os

Computed at

2016-11-02 19:22:11

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: agm002822982).

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 agm002822982
data_agm002822982
_cell_length_a     3.89129
_cell_length_b     3.89129
_cell_length_c     9.98482
_cell_angle_alpha  78.76342
_cell_angle_beta   78.76342
_cell_angle_gamma  90.00000
_cell_volume       145.33765
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.62463 0.12500 0.25000 1.00000
  Cd2 Cd 0.12537 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.37537 0.75000 1.00000
  Cd4 Cd 0.87500 0.87463 0.75000 1.00000
Get direct link