KB(TeS3)2
Alexandria ALEXAlex-ID: agm004979313 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_548_spg15
K2B2S7 Te TeS2
2022-07-21 12:05:41.260852
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004979313).
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 agm004979313
data_agm004979313
_cell_length_a 8.55926
_cell_length_b 9.11489
_cell_length_c 9.11489
_cell_angle_alpha 125.36211
_cell_angle_beta 80.69567
_cell_angle_gamma 80.69567
_cell_volume 542.74390
_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 0.25000 0.91403 0.08597 1.00000
K2 K 0.75000 0.08597 0.91403 1.00000
B1 B 0.25000 0.24342 0.75658 1.00000
B2 B 0.75000 0.75658 0.24342 1.00000
Te1 Te 0.42838 0.72011 0.50387 1.00000
Te2 Te 0.07162 0.49613 0.27989 1.00000
Te3 Te 0.57162 0.27989 0.49613 1.00000
Te4 Te 0.92838 0.50387 0.72011 1.00000
S1 S 0.43732 0.05038 0.70488 1.00000
S2 S 0.06268 0.29512 0.94962 1.00000
S3 S 0.56268 0.94962 0.29512 1.00000
S4 S 0.93732 0.70488 0.05038 1.00000
S5 S 0.64547 0.56661 0.18884 1.00000
S6 S 0.85453 0.81116 0.43339 1.00000
S7 S 0.35453 0.43339 0.81116 1.00000
S8 S 0.14547 0.18884 0.56661 1.00000
S9 S 0.05548 0.69291 0.67793 1.00000
S10 S 0.44452 0.32207 0.30709 1.00000
S11 S 0.94452 0.30709 0.32207 1.00000
S12 S 0.55548 0.67793 0.69291 1.00000
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