Navigation

HEAS Data Platform · Materials Science Database

Cu2TeI6

Alexandria ALEX

Alex-ID: agm005688659 · Space group: C2/m (#12)

Basic Information

Formula
Cu2TeI6
Alex-ID
agm005688659
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.17
ų
Cell a
10.4104
Å
Cell b
10.4104
Å
Cell c
7.9523
Å
α angle
80.56
°
β angle
80.56
°
γ angle
23.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2TeI6
Cu
2.00 · 22.2%
Te
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.0864
eV/atom
Corrected total energy
-21.5402
eV
Raw total energy
-21.5402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
1.6031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1884_spg12

Decomposition

CuTe2I TeI4 Cu3I4

Computed at

2023-07-14 11:48:10.985769

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: agm005688659).

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 agm005688659
data_agm005688659
_cell_length_a     10.41038
_cell_length_b     10.41038
_cell_length_c     7.95227
_cell_angle_alpha  80.56063
_cell_angle_beta   80.56063
_cell_angle_gamma  23.74848
_cell_volume       342.17158
_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
  Cu1 Cu 0.77877 0.77877 0.90418 1.00000
  Cu2 Cu 0.22123 0.22123 0.09582 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  I1 I 0.91106 0.91106 0.83961 1.00000
  I2 I 0.76635 0.76635 0.23811 1.00000
  I3 I 0.23365 0.23365 0.76189 1.00000
  I4 I 0.58494 0.58494 0.63050 1.00000
  I5 I 0.41506 0.41506 0.36950 1.00000
  I6 I 0.08894 0.08894 0.16039 1.00000
Get direct link