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CuTeI

Alexandria ALEX

Alex-ID: agm005651640 · Space group: Pnma (#62)

Basic Information

Formula
CuTeI
Alex-ID
agm005651640
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
372.26
ų
Cell a
4.1818
Å
Cell b
7.7439
Å
Cell c
11.4956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTeI
Cu
4.00 · 33.3%
Te
4.00 · 33.3%
I
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-36.1886
eV
Raw total energy
-36.1886
eV

Electronic Structure

Indirect band gap
0.2739
eV
Direct band gap
0.3581
eV
DOS at Fermi level
0.8741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_103_spg62

Decomposition

CuTe2I CuTe Cu3I4

Computed at

2023-06-17 07:38:34.313202

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: agm005651640).

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 agm005651640
data_agm005651640
_cell_length_a     4.18175
_cell_length_b     7.74385
_cell_length_c     11.49560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.26051
_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 0.75000 0.84910 0.92378 1.00000
  Cu2 Cu 0.25000 0.65090 0.42378 1.00000
  Cu3 Cu 0.75000 0.34910 0.57622 1.00000
  Cu4 Cu 0.25000 0.15090 0.07622 1.00000
  Te1 Te 0.25000 0.47339 0.08588 1.00000
  Te2 Te 0.75000 0.02661 0.58588 1.00000
  Te3 Te 0.25000 0.97339 0.41412 1.00000
  Te4 Te 0.75000 0.52661 0.91412 1.00000
  I1 I 0.75000 0.47309 0.34889 1.00000
  I2 I 0.25000 0.02691 0.84889 1.00000
  I3 I 0.75000 0.97309 0.15111 1.00000
  I4 I 0.25000 0.52691 0.65111 1.00000
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