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CuOs4

Alexandria ALEX

Alex-ID: agm005409144 · Space group: I4/m (#87)

Basic Information

Formula
CuOs4
Alex-ID
agm005409144
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
70.19
ų
Cell a
4.6930
Å
Cell b
4.6930
Å
Cell c
4.6930
Å
α angle
99.53
°
β angle
99.53
°
γ angle
131.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuOs4
Cu
1.00 · 20.0%
Os
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3139
eV/atom
Formation energy
0.3139
eV/atom
Corrected total energy
-47.5096
eV
Raw total energy
-47.5096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1677
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Os Cu

Computed at

2023-03-17 14:55:53.328238

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: agm005409144).

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 agm005409144
data_agm005409144
_cell_length_a     4.69296
_cell_length_b     4.69296
_cell_length_c     4.69296
_cell_angle_alpha  99.53108
_cell_angle_beta   99.53108
_cell_angle_gamma  131.97720
_cell_volume       70.18786
_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
  Os1 Os 0.20326 0.41181 0.61508 1.00000
  Os2 Os 0.58819 0.20326 0.79145 1.00000
  Os3 Os 0.79674 0.58819 0.38492 1.00000
  Os4 Os 0.41181 0.79674 0.20855 1.00000
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