GeTeS
Alexandria ALEXAlex-ID: agm079922232 · Space group: P2_13 (#198)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_13973_spg212
GeS2 GeTe Te
2025-03-07 22:52:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079922232).
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 agm079922232
data_agm079922232
_cell_length_a 11.22827
_cell_length_b 11.22695
_cell_length_c 11.22652
_cell_angle_alpha 90.00260
_cell_angle_beta 90.00735
_cell_angle_gamma 90.00668
_cell_volume 1415.20602
_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
Ge1 Ge 0.77422 0.99650 0.76516 1.00000
Ge2 Ge 0.72584 0.00353 0.26510 1.00000
Ge3 Ge 0.22591 0.49650 0.73488 1.00000
Ge4 Ge 0.27419 0.50343 0.23481 1.00000
Ge5 Ge 0.76504 0.77412 0.99643 1.00000
Ge6 Ge 0.26510 0.72586 0.00349 1.00000
Ge7 Ge 0.73497 0.22596 0.49652 1.00000
Ge8 Ge 0.23489 0.27409 0.50348 1.00000
Ge9 Ge 0.99649 0.76510 0.77417 1.00000
Ge10 Ge 0.00355 0.26513 0.72587 1.00000
Ge11 Ge 0.49647 0.73495 0.22592 1.00000
Ge12 Ge 0.50347 0.23478 0.27420 1.00000
Te1 Te 0.91132 0.13455 0.89705 1.00000
Te2 Te 0.58882 0.86549 0.39710 1.00000
Te3 Te 0.08868 0.63452 0.60303 1.00000
Te4 Te 0.41140 0.36544 0.10302 1.00000
Te5 Te 0.89695 0.91128 0.13450 1.00000
Te6 Te 0.39704 0.58887 0.86542 1.00000
Te7 Te 0.60314 0.08867 0.63447 1.00000
Te8 Te 0.10305 0.41126 0.36545 1.00000
Te9 Te 0.13443 0.89701 0.91136 1.00000
Te10 Te 0.86553 0.39712 0.58885 1.00000
Te11 Te 0.63439 0.60302 0.08875 1.00000
Te12 Te 0.36546 0.10290 0.41127 1.00000
S1 S 0.14869 0.60853 0.11818 1.00000
S2 S 0.35139 0.39130 0.61829 1.00000
S3 S 0.85137 0.10890 0.38151 1.00000
S4 S 0.64859 0.89134 0.88164 1.00000
S5 S 0.11824 0.14863 0.60863 1.00000
S6 S 0.61823 0.35135 0.39137 1.00000
S7 S 0.38161 0.85141 0.10877 1.00000
S8 S 0.88158 0.64861 0.89124 1.00000
S9 S 0.60858 0.11824 0.14865 1.00000
S10 S 0.39125 0.61835 0.35137 1.00000
S11 S 0.10883 0.38161 0.85142 1.00000
S12 S 0.89130 0.88168 0.64865 1.00000
