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Cu(CO)4

Alexandria ALEX

Alex-ID: agm005283028 · Space group: C2/c (#15)

Basic Information

Formula
Cu(CO)4
Alex-ID
agm005283028
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
257.21
ų
Cell a
7.0450
Å
Cell b
7.0450
Å
Cell c
5.8374
Å
α angle
70.69
°
β angle
70.69
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(CO)4
Cu
2.00 · 11.1%
C
8.00 · 44.4%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3781
eV/atom
Formation energy
-0.8014
eV/atom
Corrected total energy
-136.2022
eV
Raw total energy
-130.5839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1389
eV
DOS at Fermi level
2.6192
Total magnetisation
1.7839
μB

Additional Information

Prototype ID

AB4C4_134_spg15

Decomposition

Cu CO2 C

Computed at

2023-05-07 12:55:49.923621

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: agm005283028).

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 agm005283028
data_agm005283028
_cell_length_a     7.04501
_cell_length_b     7.04501
_cell_length_c     5.83742
_cell_angle_alpha  70.68832
_cell_angle_beta   70.68832
_cell_angle_gamma  79.59844
_cell_volume       257.21227
_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 0.08475 0.91525 0.25000 1.00000
  Cu2 Cu 0.91525 0.08475 0.75000 1.00000
  C1 C 0.64119 0.97235 0.37948 1.00000
  C2 C 0.56743 0.05281 0.60039 1.00000
  C3 C 0.05281 0.56743 0.10039 1.00000
  C4 C 0.02765 0.35881 0.12052 1.00000
  C5 C 0.97235 0.64119 0.87948 1.00000
  C6 C 0.94719 0.43257 0.89961 1.00000
  C7 C 0.43257 0.94719 0.39961 1.00000
  C8 C 0.35881 0.02765 0.62052 1.00000
  O1 O 0.19267 0.06247 0.77637 1.00000
  O2 O 0.12219 0.63673 0.22589 1.00000
  O3 O 0.87781 0.36327 0.77411 1.00000
  O4 O 0.36327 0.87781 0.27411 1.00000
  O5 O 0.80733 0.93753 0.22363 1.00000
  O6 O 0.93753 0.80733 0.72363 1.00000
  O7 O 0.06247 0.19267 0.27637 1.00000
  O8 O 0.63673 0.12219 0.72589 1.00000
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