Th3CuTe6
Alexandria ALEXAlex-ID: agm005994632 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_42_spg36
ThTe2 Cu
2023-09-14 21:23:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994632).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005994632
data_agm005994632
_cell_length_a 7.29613
_cell_length_b 9.62474
_cell_length_c 9.62474
_cell_angle_alpha 100.48589
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 664.59429
_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
Th1 Th 0.47964 0.93232 0.73583 1.00000
Th2 Th 0.97964 0.73583 0.93232 1.00000
Th3 Th 0.37391 0.39005 0.60995 1.00000
Th4 Th 0.87391 0.60995 0.39005 1.00000
Th5 Th 0.97964 0.06768 0.26417 1.00000
Th6 Th 0.47964 0.26417 0.06768 1.00000
Cu1 Cu 0.04895 0.21758 0.78242 1.00000
Cu2 Cu 0.54895 0.78242 0.21758 1.00000
Te1 Te 0.17831 0.69661 0.62817 1.00000
Te2 Te 0.67831 0.62817 0.69661 1.00000
Te3 Te 0.20360 0.44736 0.91257 1.00000
Te4 Te 0.70360 0.91257 0.44736 1.00000
Te5 Te 0.15828 0.04298 0.95702 1.00000
Te6 Te 0.68112 0.22857 0.77143 1.00000
Te7 Te 0.18112 0.77143 0.22857 1.00000
Te8 Te 0.65828 0.95702 0.04298 1.00000
Te9 Te 0.20360 0.08743 0.55264 1.00000
Te10 Te 0.70360 0.55264 0.08743 1.00000
Te11 Te 0.17831 0.37183 0.30339 1.00000
Te12 Te 0.67831 0.30339 0.37183 1.00000
