CuTe
Alexandria ALEXAlex-ID: agm071012976 · Space group: P4_332 (#212)
Basic Information
Formula
CuTe
Alex-ID
agm071012976
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,686.15
ų
Cell a
11.9023
Å
Cell b
11.9023
Å
Cell c
11.9023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuTe
Cu
24.00 · 50.0%
Te
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1602
eV/atom
Formation energy
0.1192
eV/atom
Corrected total energy
-169.5167
eV
Raw total energy
-169.5167
eV
Electronic Structure
Indirect band gap
0.6743
eV
Direct band gap
0.6743
eV
DOS at Fermi level
-0.7237
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11345_spg212
Decomposition
CuTe
Computed at
2024-08-17 12:01:28.888113
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: agm071012976).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071012976
data_agm071012976
_cell_length_a 11.90234
_cell_length_b 11.90234
_cell_length_c 11.90234
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1686.15286
_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 0.06289 0.47976 0.39672 1.00000
Cu2 Cu 0.43711 0.52024 0.89672 1.00000
Cu3 Cu 0.93711 0.97976 0.10328 1.00000
Cu4 Cu 0.56289 0.02024 0.60328 1.00000
Cu5 Cu 0.39672 0.06289 0.47976 1.00000
Cu6 Cu 0.89672 0.43711 0.52024 1.00000
Cu7 Cu 0.10328 0.93711 0.97976 1.00000
Cu8 Cu 0.60328 0.56289 0.02024 1.00000
Cu9 Cu 0.47976 0.39672 0.06289 1.00000
Cu10 Cu 0.52024 0.89672 0.43711 1.00000
Cu11 Cu 0.97976 0.10328 0.93711 1.00000
Cu12 Cu 0.02024 0.60328 0.56289 1.00000
Cu13 Cu 0.72976 0.81289 0.35328 1.00000
Cu14 Cu 0.77024 0.18711 0.85328 1.00000
Cu15 Cu 0.22976 0.68711 0.64672 1.00000
Cu16 Cu 0.27024 0.31289 0.14672 1.00000
Cu17 Cu 0.31289 0.14672 0.27024 1.00000
Cu18 Cu 0.68711 0.64672 0.22976 1.00000
Cu19 Cu 0.18711 0.85328 0.77024 1.00000
Cu20 Cu 0.81289 0.35328 0.72976 1.00000
Cu21 Cu 0.64672 0.22976 0.68711 1.00000
Cu22 Cu 0.14672 0.27024 0.31289 1.00000
Cu23 Cu 0.35328 0.72976 0.81289 1.00000
Cu24 Cu 0.85328 0.77024 0.18711 1.00000
Te1 Te 0.06757 0.81458 0.59893 1.00000
Te2 Te 0.43243 0.18542 0.09893 1.00000
Te3 Te 0.93243 0.31458 0.90107 1.00000
Te4 Te 0.56757 0.68542 0.40107 1.00000
Te5 Te 0.59893 0.06757 0.81458 1.00000
Te6 Te 0.09893 0.43243 0.18542 1.00000
Te7 Te 0.90107 0.93243 0.31458 1.00000
Te8 Te 0.40107 0.56757 0.68542 1.00000
Te9 Te 0.81458 0.59893 0.06757 1.00000
Te10 Te 0.18542 0.09893 0.43243 1.00000
Te11 Te 0.31458 0.90107 0.93243 1.00000
Te12 Te 0.68542 0.40107 0.56757 1.00000
Te13 Te 0.06458 0.81757 0.15107 1.00000
Te14 Te 0.43542 0.18243 0.65107 1.00000
Te15 Te 0.56458 0.68243 0.84893 1.00000
Te16 Te 0.93542 0.31757 0.34893 1.00000
Te17 Te 0.31757 0.34893 0.93542 1.00000
Te18 Te 0.68243 0.84893 0.56458 1.00000
Te19 Te 0.18243 0.65107 0.43542 1.00000
Te20 Te 0.81757 0.15107 0.06458 1.00000
Te21 Te 0.84893 0.56458 0.68243 1.00000
Te22 Te 0.34893 0.93542 0.31757 1.00000
Te23 Te 0.15107 0.06458 0.81757 1.00000
Te24 Te 0.65107 0.43542 0.18243 1.00000
