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Tl(CuI3)2

Alexandria ALEX

Alex-ID: agm005659039 · Space group: Ibam (#72)

Basic Information

Formula
Tl(CuI3)2
Alex-ID
agm005659039
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
796.58
ų
Cell a
7.0604
Å
Cell b
11.2085
Å
Cell c
11.2085
Å
α angle
87.66
°
β angle
108.43
°
γ angle
108.43
°

Composition

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

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.1668
eV/atom
Corrected total energy
-42.9757
eV
Raw total energy
-42.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
26.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_785_spg72

Decomposition

Cu3I4 I TlI

Computed at

2023-07-07 01:09:39.562083

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: agm005659039).

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 agm005659039
data_agm005659039
_cell_length_a     7.06042
_cell_length_b     11.20846
_cell_length_c     11.20846
_cell_angle_alpha  87.66329
_cell_angle_beta   108.43319
_cell_angle_gamma  108.43319
_cell_volume       796.58366
_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 0.25000 0.75019 0.24981 1.00000
  Tl2 Tl 0.75000 0.24981 0.75019 1.00000
  Cu1 Cu 0.10588 0.32459 0.17565 1.00000
  Cu2 Cu 0.39412 0.82435 0.67541 1.00000
  Cu3 Cu 0.89412 0.67541 0.82435 1.00000
  Cu4 Cu 0.60588 0.17565 0.32459 1.00000
  I1 I 0.24441 0.17079 0.33023 1.00000
  I2 I 0.25559 0.66977 0.82921 1.00000
  I3 I 0.75559 0.82921 0.66977 1.00000
  I4 I 0.74441 0.33023 0.17079 1.00000
  I5 I 0.90577 0.24568 0.54164 1.00000
  I6 I 0.59423 0.45836 0.75432 1.00000
  I7 I 0.09423 0.75432 0.45836 1.00000
  I8 I 0.40577 0.54164 0.24568 1.00000
  I9 I 0.11850 0.25366 0.95930 1.00000
  I10 I 0.38150 0.04070 0.74634 1.00000
  I11 I 0.88150 0.74634 0.04070 1.00000
  I12 I 0.61850 0.95930 0.25366 1.00000
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