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Ti(CuI3)2

Alexandria ALEX

Alex-ID: agm005759569 · Space group: C2/c (#15)

Basic Information

Formula
Ti(CuI3)2
Alex-ID
agm005759569
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
657.31
ų
Cell a
7.0742
Å
Cell b
9.7838
Å
Cell c
9.7838
Å
α angle
78.16
°
β angle
95.70
°
γ angle
95.70
°

Composition

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

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.4390
eV/atom
Corrected total energy
-58.9335
eV
Raw total energy
-58.9335
eV

Electronic Structure

Indirect band gap
0.1806
eV
Direct band gap
0.1817
eV
DOS at Fermi level
4.0385
Total magnetisation
0.1396
μB

Additional Information

Prototype ID

AB2C6_2191_spg15

Decomposition

TiI4 Cu3I4 Cu

Computed at

2023-07-10 12:41:10.284692

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: agm005759569).

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 agm005759569
data_agm005759569
_cell_length_a     7.07417
_cell_length_b     9.78385
_cell_length_c     9.78385
_cell_angle_alpha  78.15588
_cell_angle_beta   95.69629
_cell_angle_gamma  95.69629
_cell_volume       657.30927
_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
  Ti1 Ti 0.25000 0.89809 0.10191 1.00000
  Ti2 Ti 0.75000 0.10191 0.89809 1.00000
  Cu1 Cu 0.06448 0.37532 0.53165 1.00000
  Cu2 Cu 0.43552 0.46835 0.62468 1.00000
  Cu3 Cu 0.93552 0.62468 0.46835 1.00000
  Cu4 Cu 0.56448 0.53165 0.37532 1.00000
  I1 I 0.37062 0.28651 0.46024 1.00000
  I2 I 0.12938 0.53976 0.71349 1.00000
  I3 I 0.62938 0.71349 0.53976 1.00000
  I4 I 0.87062 0.46024 0.28651 1.00000
  I5 I 0.86457 0.13415 0.64264 1.00000
  I6 I 0.63543 0.35736 0.86585 1.00000
  I7 I 0.13543 0.86585 0.35736 1.00000
  I8 I 0.36457 0.64264 0.13415 1.00000
  I9 I 0.09899 0.17488 0.03063 1.00000
  I10 I 0.40101 0.96937 0.82512 1.00000
  I11 I 0.90101 0.82512 0.96937 1.00000
  I12 I 0.59899 0.03063 0.17488 1.00000
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