K2ThTe3
Alexandria ALEXAlex-ID: agm034277414 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
K2ThTe3
2024-11-15 02:21:32.007079
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034277414).
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 agm034277414
data_agm034277414
_cell_length_a 15.75919
_cell_length_b 15.03543
_cell_length_c 8.41246
_cell_angle_alpha 78.95089
_cell_angle_beta 69.45368
_cell_angle_gamma 31.59544
_cell_volume 954.22382
_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 0.99617 0.99617 0.50383 1.00000
K2 K 0.42231 0.42231 0.57769 1.00000
K3 K 0.82769 0.82769 0.67231 1.00000
K4 K 0.25383 0.25383 0.74617 1.00000
K5 K 0.74617 0.74617 0.25383 1.00000
K6 K 0.67231 0.67231 0.82769 1.00000
K7 K 0.57769 0.57769 0.42231 1.00000
K8 K 0.50383 0.50383 0.99617 1.00000
Th1 Th 0.91570 0.91570 0.08430 1.00000
Th2 Th 0.33430 0.33430 0.16570 1.00000
Th3 Th 0.16570 0.16570 0.33430 1.00000
Th4 Th 0.08430 0.08430 0.91570 1.00000
Te1 Te 0.66303 0.15476 0.87330 1.00000
Te2 Te 0.15476 0.66303 0.30890 1.00000
Te3 Te 0.58697 0.09524 0.37670 1.00000
Te4 Te 0.09524 0.58697 0.94110 1.00000
Te5 Te 0.46024 0.03976 0.03976 1.00000
Te6 Te 0.03976 0.46024 0.46024 1.00000
Te7 Te 0.94110 0.37670 0.09524 1.00000
Te8 Te 0.37670 0.94110 0.58697 1.00000
Te9 Te 0.30890 0.87330 0.15476 1.00000
Te10 Te 0.87330 0.30890 0.66303 1.00000
Te11 Te 0.78976 0.21024 0.21024 1.00000
Te12 Te 0.21024 0.78976 0.78976 1.00000
