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CuTe

Alexandria ALEX

Alex-ID: agm002147015 · Space group: Cmcm (#63)

Basic Information

Formula
CuTe
Alex-ID
agm002147015
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
299.41
ų
Cell a
4.2097
Å
Cell b
4.3636
Å
Cell c
18.5857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe
Te
6.00 · 50.0%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.0020
eV/atom
Corrected total energy
-43.8337
eV
Raw total energy
-43.8337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_351_spg63

Decomposition

CuTe

Computed at

2018-06-12 10:08:09

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: agm002147015).

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 agm002147015
data_agm002147015
_cell_length_a     4.20966
_cell_length_b     4.36364
_cell_length_c     18.58571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.72005
_cell_volume       299.40881
_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
  Te1 Te 0.23442 0.45848 0.75000 1.00000
  Te2 Te 0.76558 0.54152 0.25000 1.00000
  Te3 Te 0.02705 0.05130 0.57523 1.00000
  Te4 Te 0.97295 0.94870 0.07523 1.00000
  Te5 Te 0.02705 0.05130 0.92477 1.00000
  Te6 Te 0.97295 0.94870 0.42477 1.00000
  Cu1 Cu 0.64131 0.28707 0.11640 1.00000
  Cu2 Cu 0.35869 0.71293 0.88360 1.00000
  Cu3 Cu 0.35869 0.71293 0.61640 1.00000
  Cu4 Cu 0.64131 0.28707 0.38360 1.00000
  Cu5 Cu 0.55837 0.10443 0.75000 1.00000
  Cu6 Cu 0.44163 0.89557 0.25000 1.00000
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