K2PaCuTe5
Alexandria ALEXAlex-ID: agm005158052 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_248_spg36
K2Te5 K3PaTe4 PaTe3 K2(CuTe)5
2023-01-08 07:27:35.230200
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158052).
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 agm005158052
data_agm005158052
_cell_length_a 4.48744
_cell_length_b 9.83935
_cell_length_c 15.07921
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.18143
_cell_volume 648.25837
_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
K1 K 0.85539 0.71078 0.85828 1.00000
K2 K 0.12995 0.25990 0.68545 1.00000
K3 K 0.14461 0.28922 0.35828 1.00000
K4 K 0.87005 0.74010 0.18545 1.00000
Pa1 Pa 0.85981 0.71961 0.51480 1.00000
Pa2 Pa 0.14019 0.28039 0.01480 1.00000
Cu1 Cu 0.51995 0.03989 0.92621 1.00000
Cu2 Cu 0.48005 0.96011 0.42621 1.00000
Te1 Te 0.28956 0.57912 0.03259 1.00000
Te2 Te 0.65068 0.30136 0.87557 1.00000
Te3 Te 0.49218 0.98437 0.75581 1.00000
Te4 Te 0.35973 0.71946 0.66369 1.00000
Te5 Te 0.01185 0.02371 0.51158 1.00000
Te6 Te 0.71044 0.42088 0.53259 1.00000
Te7 Te 0.34932 0.69864 0.37557 1.00000
Te8 Te 0.50782 0.01563 0.25581 1.00000
Te9 Te 0.64027 0.28054 0.16369 1.00000
Te10 Te 0.98815 0.97629 0.01158 1.00000
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