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Cu6O

Alexandria ALEX

Alex-ID: agm005243161 · Space group: Cmmm (#65)

Basic Information

Formula
Cu6O
Alex-ID
agm005243161
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.50
ų
Cell a
5.7605
Å
Cell b
5.7605
Å
Cell c
6.1886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6O
Cu
6.00 · 85.7%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.8804
eV/atom
Formation energy
0.6198
eV/atom
Corrected total energy
-25.5790
eV
Raw total energy
-24.8767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
3.8148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_122_spg65

Decomposition

CuO Cu

Computed at

2023-04-21 03:04:33.872357

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: agm005243161).

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 agm005243161
data_agm005243161
_cell_length_a     5.76053
_cell_length_b     5.76053
_cell_length_c     6.18859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.04379
_cell_volume       159.49644
_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 0.68166 1.00000
  Cu2 Cu 0.00000 0.00000 0.31834 1.00000
  Cu3 Cu 0.87446 0.59601 0.00000 1.00000
  Cu4 Cu 0.12554 0.40399 0.00000 1.00000
  Cu5 Cu 0.59601 0.87446 0.00000 1.00000
  Cu6 Cu 0.40399 0.12554 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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