KTeI3
Alexandria ALEXAlex-ID: agm005751396 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8147_spg1
K2TeI6 Te
2023-07-04 13:45:20.141154
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751396).
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
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# CIF generated by HEAS from Alexandria entry agm005751396
data_agm005751396
_cell_length_a 9.31800
_cell_length_b 8.79068
_cell_length_c 8.72729
_cell_angle_alpha 62.90380
_cell_angle_beta 65.45750
_cell_angle_gamma 94.27458
_cell_volume 547.34818
_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 0.91085 0.55592 0.21535 1.00000
K2 K 0.33693 0.07051 0.26939 1.00000
Te1 Te 0.11051 0.32983 0.51699 1.00000
Te2 Te 0.98876 0.21551 0.94746 1.00000
I1 I 0.31719 0.52089 0.07271 1.00000
I2 I 0.29109 0.56919 0.59939 1.00000
I3 I 0.21676 0.99221 0.96364 1.00000
I4 I 0.75471 0.42814 0.96484 1.00000
I5 I 0.70295 0.89119 0.21642 1.00000
I6 I 0.88628 0.05638 0.55143 1.00000
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