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CuTe5I3

Alexandria ALEX

Alex-ID: agm072462902 · Space group: P1 (#1)

Basic Information

Formula
CuTe5I3
Alex-ID
agm072462902
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
503.60
ų
Cell a
8.0598
Å
Cell b
8.3361
Å
Cell c
8.5480
Å
α angle
109.44
°
β angle
76.79
°
γ angle
110.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe5I3
Cu
1.00 · 11.1%
Te
5.00 · 55.6%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-24.2637
eV
Raw total energy
-24.2637
eV

Electronic Structure

Indirect band gap
0.6710
eV
Direct band gap
0.7571
eV
DOS at Fermi level
-0.1482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1225_spg8

Decomposition

TeI Te2I CuTe2I

Computed at

2024-09-24 08:58:38.457800

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: agm072462902).

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 agm072462902
data_agm072462902
_cell_length_a     8.05976
_cell_length_b     8.33612
_cell_length_c     8.54801
_cell_angle_alpha  109.43534
_cell_angle_beta   76.79326
_cell_angle_gamma  110.36418
_cell_volume       503.60007
_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 0.61840 0.97938 0.79717 1.00000
  Te1 Te 0.16501 0.02272 0.78393 1.00000
  Te2 Te 0.84491 0.81187 0.65515 1.00000
  Te3 Te 0.57303 0.25351 0.02570 1.00000
  Te4 Te 0.85020 0.15336 0.06377 1.00000
  Te5 Te 0.37634 0.80321 0.60062 1.00000
  I1 I 0.06086 0.42549 0.31001 1.00000
  I2 I 0.72101 0.53031 0.83646 1.00000
  I3 I 0.58803 0.95453 0.33735 1.00000
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