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CoCuI4

Alexandria ALEX

Alex-ID: agm002014362 · Space group: Cm (#8)

Basic Information

Formula
CoCuI4
Alex-ID
agm002014362
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
199.69
ų
Cell a
3.9422
Å
Cell b
7.7860
Å
Cell c
7.1586
Å
α angle
74.62
°
β angle
106.00
°
γ angle
104.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCuI4
I
4.00 · 66.7%
Co
1.00 · 16.7%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-17.6933
eV
Raw total energy
-17.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
2.6338
Total magnetisation
0.2434
μB

Additional Information

Prototype ID

ABC4_230_spg79

Decomposition

Cu3I4 Co CoI3

Computed at

2021-09-16 16:19:17

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: agm002014362).

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 agm002014362
data_agm002014362
_cell_length_a     3.94223
_cell_length_b     7.78598
_cell_length_c     7.15859
_cell_angle_alpha  74.62010
_cell_angle_beta   105.99905
_cell_angle_gamma  104.76980
_cell_volume       199.69434
_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
  I1 I 0.24122 0.82668 0.62257 1.00000
  I2 I 0.95883 0.24141 0.64061 1.00000
  I3 I 0.37691 0.50616 0.20953 1.00000
  I4 I 0.65367 0.08529 0.18800 1.00000
  Co1 Co 0.30392 0.16208 0.41078 1.00000
  Cu1 Cu 0.02485 0.58451 0.42458 1.00000
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