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Al(CuI2)3

Alexandria ALEX

Alex-ID: agm002014348 · Space group: P1 (#1)

Basic Information

Formula
Al(CuI2)3
Alex-ID
agm002014348
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
390.87
ų
Cell a
6.2167
Å
Cell b
8.0229
Å
Cell c
9.2252
Å
α angle
68.19
°
β angle
92.29
°
γ angle
112.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(CuI2)3
I
6.00 · 60.0%
Al
1.00 · 10.0%
Cu
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.3252
eV/atom
Corrected total energy
-28.7779
eV
Raw total energy
-28.7779
eV

Electronic Structure

Indirect band gap
1.8569
eV
Direct band gap
1.8569
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1219_spg1

Decomposition

AlCuI4 Cu3I4 Cu

Computed at

2021-09-18 09:52:55

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: agm002014348).

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 agm002014348
data_agm002014348
_cell_length_a     6.21669
_cell_length_b     8.02285
_cell_length_c     9.22515
_cell_angle_alpha  68.19072
_cell_angle_beta   92.28982
_cell_angle_gamma  112.80347
_cell_volume       390.86924
_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 0.90114 0.03176 0.64469 1.00000
  I2 I 0.96273 0.05863 0.16637 1.00000
  I3 I 0.28284 0.72466 0.49030 1.00000
  I4 I 0.28000 0.70551 0.96030 1.00000
  I5 I 0.63103 0.40929 0.30642 1.00000
  I6 I 0.58490 0.40216 0.82539 1.00000
  Al1 Al 0.51834 0.71991 0.73206 1.00000
  Cu1 Cu 0.32657 0.07469 0.32358 1.00000
  Cu2 Cu 0.76664 0.13188 0.35920 1.00000
  Cu3 Cu 0.35837 0.37654 0.08126 1.00000
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