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Cu4Te8I

Alexandria ALEX

Alex-ID: agm097900917 · Space group: P1 (#1)

Basic Information

Formula
Cu4Te8I
Alex-ID
agm097900917
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
411.28
ų
Cell a
3.9669
Å
Cell b
10.4204
Å
Cell c
10.6594
Å
α angle
72.49
°
β angle
91.11
°
γ angle
101.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Te8I
Cu
4.00 · 30.8%
Te
8.00 · 61.5%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-43.1060
eV
Raw total energy
-43.1060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1648_spg1

Decomposition

CuTe2I CuTe Te

Computed at

2025-06-15 05:35:01

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: agm097900917).

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 agm097900917
data_agm097900917
_cell_length_a     3.96693
_cell_length_b     10.42039
_cell_length_c     10.65944
_cell_angle_alpha  72.49330
_cell_angle_beta   91.11485
_cell_angle_gamma  101.57689
_cell_volume       411.27583
_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 0.70425 0.92259 0.89004 1.00000
  Cu2 Cu 0.00024 0.52487 0.02349 1.00000
  Cu3 Cu 0.89216 0.31404 0.57260 1.00000
  Cu4 Cu 0.21614 0.00481 0.49478 1.00000
  Te1 Te 0.42249 0.36779 0.12738 1.00000
  Te2 Te 0.56294 0.69360 0.33099 1.00000
  Te3 Te 0.56279 0.66821 0.60100 1.00000
  Te4 Te 0.74564 0.04486 0.63512 1.00000
  Te5 Te 0.70295 0.99516 0.34218 1.00000
  Te6 Te 0.42497 0.38634 0.39725 1.00000
  Te7 Te 0.43056 0.37976 0.70296 1.00000
  Te8 Te 0.57080 0.66990 0.90394 1.00000
  I1 I 0.26407 0.02808 0.97828 1.00000
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