K2TiGeS5
Alexandria ALEXAlex-ID: agm005149153 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
K4Ti3S14 K2Ge2S5 K(TiS2)4 K2GeS3
2023-01-19 13:53:27.470973
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149153).
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 agm005149153
data_agm005149153
_cell_length_a 3.65982
_cell_length_b 9.52831
_cell_length_c 13.63270
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.07243
_cell_volume 466.54840
_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 0.87042 0.74084 0.81536 1.00000
K2 K 0.12474 0.24947 0.68074 1.00000
K3 K 0.12958 0.25916 0.31536 1.00000
K4 K 0.87526 0.75053 0.18074 1.00000
Ti1 Ti 0.78479 0.56957 0.53289 1.00000
Ti2 Ti 0.21521 0.43043 0.03289 1.00000
Ge1 Ge 0.56781 0.13562 0.92541 1.00000
Ge2 Ge 0.43219 0.86438 0.42541 1.00000
S1 S 0.32943 0.65885 0.00017 1.00000
S2 S 0.68729 0.37457 0.90201 1.00000
S3 S 0.50894 0.01789 0.79143 1.00000
S4 S 0.29731 0.59462 0.64563 1.00000
S5 S 0.94462 0.88925 0.53034 1.00000
S6 S 0.67057 0.34115 0.50017 1.00000
S7 S 0.31271 0.62543 0.40201 1.00000
S8 S 0.49106 0.98211 0.29143 1.00000
S9 S 0.70269 0.40538 0.14563 1.00000
S10 S 0.05538 0.11075 0.03034 1.00000
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