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CsCo(CuI3)2

Alexandria ALEX

Alex-ID: agm004979652 · Space group: C2/c (#15)

Basic Information

Formula
CsCo(CuI3)2
Alex-ID
agm004979652
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
826.31
ų
Cell a
7.8480
Å
Cell b
10.7640
Å
Cell c
10.7640
Å
α angle
85.54
°
β angle
72.43
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCo(CuI3)2
Cs
2.00 · 10.0%
Co
2.00 · 10.0%
Cu
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.3437
eV/atom
Corrected total energy
-58.0761
eV
Raw total energy
-58.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.6708
Total magnetisation
6.7310
μB

Additional Information

Prototype ID

ABC2D6_520_spg15

Decomposition

Cs2CoI4 CoI3 Co Cu3I4

Computed at

2023-01-10 13:56:45.879342

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: agm004979652).

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 agm004979652
data_agm004979652
_cell_length_a     7.84803
_cell_length_b     10.76402
_cell_length_c     10.76402
_cell_angle_alpha  85.53793
_cell_angle_beta   72.42510
_cell_angle_gamma  72.42510
_cell_volume       826.30919
_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
  Cs1 Cs 0.25000 0.88124 0.11876 1.00000
  Cs2 Cs 0.75000 0.11876 0.88124 1.00000
  Co1 Co 0.25000 0.26023 0.73977 1.00000
  Co2 Co 0.75000 0.73977 0.26023 1.00000
  Cu1 Cu 0.27886 0.77879 0.64777 1.00000
  Cu2 Cu 0.22114 0.35223 0.22121 1.00000
  Cu3 Cu 0.72114 0.22121 0.35223 1.00000
  Cu4 Cu 0.77886 0.64777 0.77879 1.00000
  I1 I 0.29312 0.01543 0.71807 1.00000
  I2 I 0.20688 0.28193 0.98457 1.00000
  I3 I 0.70688 0.98457 0.28193 1.00000
  I4 I 0.79312 0.71807 0.01543 1.00000
  I5 I 0.45681 0.69553 0.40610 1.00000
  I6 I 0.04319 0.59390 0.30447 1.00000
  I7 I 0.54319 0.30447 0.59390 1.00000
  I8 I 0.95681 0.40610 0.69553 1.00000
  I9 I 0.93828 0.81339 0.64730 1.00000
  I10 I 0.56172 0.35270 0.18661 1.00000
  I11 I 0.06172 0.18661 0.35270 1.00000
  I12 I 0.43828 0.64730 0.81339 1.00000
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