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Al(CuI3)2

Alexandria ALEX

Alex-ID: agm005677313 · Space group: C2/c (#15)

Basic Information

Formula
Al(CuI3)2
Alex-ID
agm005677313
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
755.86
ų
Cell a
7.2900
Å
Cell b
10.8233
Å
Cell c
10.8233
Å
α angle
87.33
°
β angle
70.41
°
γ angle
70.41
°

Composition

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

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.3346
eV/atom
Corrected total energy
-48.7552
eV
Raw total energy
-48.7552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
25.2931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_785_spg72

Decomposition

Al2CuI7 Cu3I4 I

Computed at

2023-07-06 13:10:40.074124

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: agm005677313).

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 agm005677313
data_agm005677313
_cell_length_a     7.28998
_cell_length_b     10.82333
_cell_length_c     10.82333
_cell_angle_alpha  87.32845
_cell_angle_beta   70.40654
_cell_angle_gamma  70.40656
_cell_volume       755.85714
_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
  Al1 Al 0.25000 0.24487 0.75513 1.00000
  Al2 Al 0.75000 0.75513 0.24487 1.00000
  Cu1 Cu 0.07341 0.67261 0.81658 1.00000
  Cu2 Cu 0.42659 0.18342 0.32739 1.00000
  Cu3 Cu 0.92659 0.32739 0.18342 1.00000
  Cu4 Cu 0.57341 0.81658 0.67261 1.00000
  I1 I 0.22981 0.82390 0.65842 1.00000
  I2 I 0.27019 0.34158 0.17610 1.00000
  I3 I 0.77019 0.17610 0.34158 1.00000
  I4 I 0.72981 0.65842 0.82390 1.00000
  I5 I 0.87810 0.75770 0.43921 1.00000
  I6 I 0.62190 0.56079 0.24230 1.00000
  I7 I 0.12190 0.24230 0.56079 1.00000
  I8 I 0.37810 0.43921 0.75770 1.00000
  I9 I 0.07234 0.75187 0.04852 1.00000
  I10 I 0.42766 0.95148 0.24813 1.00000
  I11 I 0.92766 0.24813 0.95148 1.00000
  I12 I 0.57234 0.04852 0.75187 1.00000
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