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CuTe2I

Alexandria ALEX

Alex-ID: agm002823904 · Space group: I-42d (#122)

Basic Information

Formula
CuTe2I
Alex-ID
agm002823904
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
263.88
ų
Cell a
7.2879
Å
Cell b
7.2879
Å
Cell c
7.1583
Å
α angle
59.40
°
β angle
59.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe2I
I
2.00 · 25.0%
Te
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3633
eV/atom
Formation energy
0.2658
eV/atom
Corrected total energy
-21.8603
eV
Raw total energy
-21.8603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

CuTe2I

Computed at

2015-03-27 07:40:41

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: agm002823904).

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 agm002823904
data_agm002823904
_cell_length_a     7.28790
_cell_length_b     7.28790
_cell_length_c     7.15825
_cell_angle_alpha  59.39905
_cell_angle_beta   59.39905
_cell_angle_gamma  90.00000
_cell_volume       263.88289
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.54307 0.12500 0.25000 1.00000
  Te2 Te 0.20693 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.45693 0.75000 1.00000
  Te4 Te 0.87500 0.79307 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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