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Tl3(CuI2)2

Alexandria ALEX

Alex-ID: agm003340887 · Space group: C2/c (#15)

Basic Information

Formula
Tl3(CuI2)2
Alex-ID
agm003340887
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
640.22
ų
Cell a
7.4699
Å
Cell b
9.8740
Å
Cell c
9.8740
Å
α angle
66.32
°
β angle
76.43
°
γ angle
76.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(CuI2)2
Tl
6.00 · 33.3%
Cu
4.00 · 22.2%
I
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
-0.2430
eV/atom
Corrected total energy
-47.6127
eV
Raw total energy
-47.6127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.4557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_409_spg15

Decomposition

Cu3I4 Cu TlI

Computed at

2022-01-27 04:46:06.004753

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: agm003340887).

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 agm003340887
data_agm003340887
_cell_length_a     7.46992
_cell_length_b     9.87401
_cell_length_c     9.87401
_cell_angle_alpha  66.31683
_cell_angle_beta   76.43016
_cell_angle_gamma  76.43016
_cell_volume       640.22138
_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
  Tl1 Tl 0.82567 0.01331 0.27254 1.00000
  Tl2 Tl 0.67433 0.72746 0.98669 1.00000
  Tl3 Tl 0.17433 0.98669 0.72746 1.00000
  Tl4 Tl 0.32567 0.27254 0.01331 1.00000
  Tl5 Tl 0.25000 0.52277 0.47723 1.00000
  Tl6 Tl 0.75000 0.47723 0.52277 1.00000
  Cu1 Cu 0.46714 0.13950 0.46518 1.00000
  Cu2 Cu 0.03286 0.53482 0.86050 1.00000
  Cu3 Cu 0.53286 0.86050 0.53482 1.00000
  Cu4 Cu 0.96714 0.46518 0.13950 1.00000
  I1 I 0.45810 0.84623 0.29227 1.00000
  I2 I 0.04190 0.70773 0.15377 1.00000
  I3 I 0.54190 0.15377 0.70773 1.00000
  I4 I 0.95810 0.29227 0.84623 1.00000
  I5 I 0.11738 0.23640 0.38159 1.00000
  I6 I 0.38262 0.61841 0.76360 1.00000
  I7 I 0.88262 0.76360 0.61841 1.00000
  I8 I 0.61738 0.38159 0.23640 1.00000
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