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Ti2CuI8

Alexandria ALEX

Alex-ID: agm003522883 · Space group: C2/m (#12)

Basic Information

Formula
Ti2CuI8
Alex-ID
agm003522883
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
547.70
ų
Cell a
7.1375
Å
Cell b
8.8682
Å
Cell c
8.8682
Å
α angle
77.56
°
β angle
91.77
°
γ angle
91.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CuI8
Ti
2.00 · 18.2%
Cu
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.5516
eV/atom
Corrected total energy
-38.4183
eV
Raw total energy
-38.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
5.5498
Total magnetisation
1.0072
μB

Additional Information

Prototype ID

AB2C8_12_spg12

Decomposition

TiI4 Cu

Computed at

2022-03-18 10:40:31.559461

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: agm003522883).

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 agm003522883
data_agm003522883
_cell_length_a     7.13749
_cell_length_b     8.86816
_cell_length_c     8.86816
_cell_angle_alpha  77.55621
_cell_angle_beta   91.77411
_cell_angle_gamma  91.77411
_cell_volume       547.70343
_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 0.64303 0.81177 0.81177 1.00000
  Ti2 Ti 0.35697 0.18823 0.18823 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  I1 I 0.21057 0.27814 0.91106 1.00000
  I2 I 0.78943 0.08894 0.72186 1.00000
  I3 I 0.28225 0.82261 0.82261 1.00000
  I4 I 0.71775 0.17739 0.17739 1.00000
  I5 I 0.21057 0.91106 0.27814 1.00000
  I6 I 0.78943 0.72186 0.08894 1.00000
  I7 I 0.73791 0.63417 0.63417 1.00000
  I8 I 0.26209 0.36583 0.36583 1.00000
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