Gd3TiS6
Alexandria ALEXAlex-ID: agm003246346 · Space group: Pnnm (#58)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_53_spg58
Ti7S12 Gd2S3 Ti3S4
2022-01-03 06:18:48.225670
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246346).
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 agm003246346
data_agm003246346
_cell_length_a 3.78414
_cell_length_b 13.50809
_cell_length_c 16.18107
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 827.12056
_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
Gd1 Gd 0.00000 0.32012 0.14814 1.00000
Gd2 Gd 0.00000 0.67988 0.85186 1.00000
Gd3 Gd 0.50000 0.17988 0.64814 1.00000
Gd4 Gd 0.50000 0.82012 0.35186 1.00000
Gd5 Gd 0.00000 0.75870 0.10037 1.00000
Gd6 Gd 0.00000 0.24130 0.89963 1.00000
Gd7 Gd 0.50000 0.74130 0.60037 1.00000
Gd8 Gd 0.50000 0.25870 0.39963 1.00000
Gd9 Gd 0.00000 0.54957 0.28257 1.00000
Gd10 Gd 0.00000 0.45043 0.71743 1.00000
Gd11 Gd 0.50000 0.95043 0.78257 1.00000
Gd12 Gd 0.50000 0.04957 0.21743 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Ti2 Ti 0.50000 0.50000 0.00000 1.00000
Ti3 Ti 0.00000 0.00000 0.00000 1.00000
Ti4 Ti 0.50000 0.50000 0.50000 1.00000
S1 S 0.00000 0.52103 0.10039 1.00000
S2 S 0.00000 0.47897 0.89961 1.00000
S3 S 0.50000 0.97897 0.60039 1.00000
S4 S 0.50000 0.02103 0.39961 1.00000
S5 S 0.00000 0.18714 0.28741 1.00000
S6 S 0.00000 0.81286 0.71259 1.00000
S7 S 0.50000 0.31286 0.78741 1.00000
S8 S 0.50000 0.68714 0.21259 1.00000
S9 S 0.00000 0.10169 0.75367 1.00000
S10 S 0.00000 0.89831 0.24633 1.00000
S11 S 0.50000 0.39831 0.25367 1.00000
S12 S 0.50000 0.60169 0.74633 1.00000
S13 S 0.00000 0.12350 0.10425 1.00000
S14 S 0.00000 0.87650 0.89575 1.00000
S15 S 0.50000 0.37650 0.60425 1.00000
S16 S 0.50000 0.62350 0.39575 1.00000
S17 S 0.00000 0.41358 0.42486 1.00000
S18 S 0.00000 0.58642 0.57514 1.00000
S19 S 0.50000 0.08642 0.92486 1.00000
S20 S 0.50000 0.91358 0.07514 1.00000
S21 S 0.00000 0.18237 0.51989 1.00000
S22 S 0.00000 0.81763 0.48011 1.00000
S23 S 0.50000 0.31763 0.01989 1.00000
S24 S 0.50000 0.68237 0.98011 1.00000
