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CuCClO

Alexandria ALEX

Alex-ID: agm005497059 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
CuCClO
Alex-ID
agm005497059
Elements
4
Sites
8
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
160.04
ų
Cell a
3.6593
Å
Cell b
5.1026
Å
Cell c
8.5711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuCClO
Cu
2.00 · 25.0%
C
2.00 · 25.0%
Cl
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-0.8684
eV/atom
Corrected total energy
-46.1392
eV
Raw total energy
-44.7346
eV

Electronic Structure

Indirect band gap
2.3887
eV
Direct band gap
2.6064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1452_spg31

Decomposition

Cu3Cl4 Cu CO2 C

Computed at

2023-03-18 17:06:40.832298

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: agm005497059).

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 agm005497059
data_agm005497059
_cell_length_a     3.65934
_cell_length_b     5.10259
_cell_length_c     8.57108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.04002
_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 0.50000 0.51138 0.13843 1.00000
  Cu2 Cu 0.00000 0.01138 0.86157 1.00000
  C1 C 0.00000 0.20420 0.68501 1.00000
  C2 C 0.50000 0.70420 0.31499 1.00000
  Cl1 Cl 0.00000 0.21771 0.10814 1.00000
  Cl2 Cl 0.50000 0.71771 0.89186 1.00000
  O1 O 0.00000 0.32211 0.57032 1.00000
  O2 O 0.50000 0.82211 0.42968 1.00000
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