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Cr(CuI3)2

Alexandria ALEX

Alex-ID: agm005688754 · Space group: C2/c (#15)

Basic Information

Formula
Cr(CuI3)2
Alex-ID
agm005688754
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
680.77
ų
Cell a
7.1060
Å
Cell b
9.9612
Å
Cell c
9.9612
Å
α angle
82.71
°
β angle
80.09
°
γ angle
80.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(CuI3)2
Cr
2.00 · 11.1%
Cu
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-58.3273
eV
Raw total energy
-58.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
15.9830
Total magnetisation
5.6439
μB

Additional Information

Prototype ID

AB2C6_847_spg15

Decomposition

Cu3I4 I CrI3

Computed at

2023-07-07 00:08:49.325227

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: agm005688754).

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 agm005688754
data_agm005688754
_cell_length_a     7.10602
_cell_length_b     9.96116
_cell_length_c     9.96116
_cell_angle_alpha  82.71500
_cell_angle_beta   80.09064
_cell_angle_gamma  80.09064
_cell_volume       680.77159
_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
  Cr1 Cr 0.25000 0.07642 0.92358 1.00000
  Cr2 Cr 0.75000 0.92358 0.07642 1.00000
  Cu1 Cu 0.36067 0.46081 0.65905 1.00000
  Cu2 Cu 0.13933 0.34095 0.53919 1.00000
  Cu3 Cu 0.63933 0.53919 0.34095 1.00000
  Cu4 Cu 0.86067 0.65905 0.46081 1.00000
  I1 I 0.48805 0.68560 0.55262 1.00000
  I2 I 0.01195 0.44738 0.31440 1.00000
  I3 I 0.51195 0.31440 0.44738 1.00000
  I4 I 0.98805 0.55262 0.68560 1.00000
  I5 I 0.86066 0.89844 0.33150 1.00000
  I6 I 0.63934 0.66850 0.10156 1.00000
  I7 I 0.13934 0.10156 0.66850 1.00000
  I8 I 0.36066 0.33150 0.89844 1.00000
  I9 I 0.12008 0.82606 0.96312 1.00000
  I10 I 0.37992 0.03688 0.17394 1.00000
  I11 I 0.87992 0.17394 0.03688 1.00000
  I12 I 0.62008 0.96312 0.82606 1.00000
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