Th3GeS2
Alexandria ALEXAlex-ID: agm034278754 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Th3GeS2
2024-12-06 08:00:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034278754).
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 agm034278754
data_agm034278754
_cell_length_a 13.82272
_cell_length_b 13.17729
_cell_length_c 7.14879
_cell_angle_alpha 79.70265
_cell_angle_beta 69.71032
_cell_angle_gamma 30.58703
_cell_volume 601.58592
_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
Th1 Th 0.66738 0.16808 0.82594 1.00000
Th2 Th 0.16808 0.66738 0.33861 1.00000
Th3 Th 0.58262 0.08192 0.42406 1.00000
Th4 Th 0.08192 0.58262 0.91139 1.00000
Th5 Th 0.50772 0.99228 0.99228 1.00000
Th6 Th 0.99228 0.50772 0.50772 1.00000
Th7 Th 0.91139 0.42406 0.08192 1.00000
Th8 Th 0.42406 0.91139 0.58262 1.00000
Th9 Th 0.33861 0.82594 0.16808 1.00000
Th10 Th 0.82594 0.33861 0.66738 1.00000
Th11 Th 0.74228 0.25772 0.25772 1.00000
Th12 Th 0.25772 0.74228 0.74228 1.00000
Ge1 Ge 0.91708 0.91708 0.08292 1.00000
Ge2 Ge 0.33292 0.33292 0.16708 1.00000
Ge3 Ge 0.16708 0.16708 0.33292 1.00000
Ge4 Ge 0.08292 0.08292 0.91708 1.00000
S1 S 0.00174 0.00174 0.49826 1.00000
S2 S 0.41431 0.41431 0.58569 1.00000
S3 S 0.83569 0.83569 0.66431 1.00000
S4 S 0.24826 0.24826 0.75174 1.00000
S5 S 0.75174 0.75174 0.24826 1.00000
S6 S 0.66431 0.66431 0.83569 1.00000
S7 S 0.58569 0.58569 0.41431 1.00000
S8 S 0.49826 0.49826 0.00174 1.00000
