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Cu(AsI3)2

Alexandria ALEX

Alex-ID: agm003496375 · Space group: R3 (#146)

Basic Information

Formula
Cu(AsI3)2
Alex-ID
agm003496375
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
383.92
ų
Cell a
7.7665
Å
Cell b
7.7665
Å
Cell c
8.6094
Å
α angle
63.19
°
β angle
63.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(AsI3)2
Cu
1.00 · 11.1%
As
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.0160
eV/atom
Corrected total energy
-22.9035
eV
Raw total energy
-22.9034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7847
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_975_spg146

Decomposition

Cu3As15I2 AsI3 Cu3I4

Computed at

2022-02-24 11:11:07.752326

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: agm003496375).

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 agm003496375
data_agm003496375
_cell_length_a     7.76653
_cell_length_b     7.76653
_cell_length_c     8.60935
_cell_angle_alpha  63.18881
_cell_angle_beta   63.18881
_cell_angle_gamma  60.00000
_cell_volume       383.91939
_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 0.33299 0.33299 0.00102 1.00000
  As1 As 0.72464 0.72464 0.82607 1.00000
  As2 As 0.60525 0.60525 0.18425 1.00000
  I1 I 0.69874 0.41561 0.77180 1.00000
  I2 I 0.11385 0.69874 0.77180 1.00000
  I3 I 0.41561 0.11385 0.77180 1.00000
  I4 I 0.25657 0.55461 0.22540 1.00000
  I5 I 0.96342 0.25657 0.22540 1.00000
  I6 I 0.55461 0.96342 0.22540 1.00000
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