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CuTe8

Alexandria ALEX

Alex-ID: agm005504873 · Space group: I4/mmm (#139)

Basic Information

Formula
CuTe8
Alex-ID
agm005504873
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
365.00
ų
Cell a
9.5776
Å
Cell b
9.5776
Å
Cell c
9.5776
Å
α angle
92.73
°
β angle
92.73
°
γ angle
154.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe8
Cu
1.00 · 11.1%
Te
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
0.1518
eV/atom
Corrected total energy
-27.9274
eV
Raw total energy
-27.9274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0892
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB8_32_spg139

Decomposition

CuTe Te

Computed at

2023-03-19 13:17:30.090243

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: agm005504873).

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 agm005504873
data_agm005504873
_cell_length_a     9.57756
_cell_length_b     9.57756
_cell_length_c     9.57756
_cell_angle_alpha  92.72658
_cell_angle_beta   92.72658
_cell_angle_gamma  154.80449
_cell_volume       365.00026
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.67573 0.32427 0.00000 1.00000
  Te2 Te 0.32427 0.67573 0.00000 1.00000
  Te3 Te 0.00000 0.80163 0.80163 1.00000
  Te4 Te 0.32427 0.32427 0.64854 1.00000
  Te5 Te 0.80163 0.00000 0.80163 1.00000
  Te6 Te 0.67573 0.67573 0.35146 1.00000
  Te7 Te 0.00000 0.19837 0.19837 1.00000
  Te8 Te 0.19837 0.00000 0.19837 1.00000
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