U3TaS6
Alexandria ALEXAlex-ID: agm003572220 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_756_spg11
Ta5S8 U2S3 Ta3S2
2022-04-02 14:43:42.833583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003572220).
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 agm003572220
data_agm003572220
_cell_length_a 3.86598
_cell_length_b 11.31424
_cell_length_c 12.09172
_cell_angle_alpha 110.97600
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 493.84949
_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
U1 U 0.75000 0.49738 0.84146 1.00000
U2 U 0.25000 0.50262 0.15854 1.00000
U3 U 0.75000 0.65915 0.48513 1.00000
U4 U 0.25000 0.34085 0.51487 1.00000
U5 U 0.75000 0.13757 0.02709 1.00000
U6 U 0.25000 0.86243 0.97291 1.00000
Ta1 Ta 0.75000 0.90891 0.76444 1.00000
Ta2 Ta 0.25000 0.09109 0.23556 1.00000
S1 S 0.75000 0.50663 0.61575 1.00000
S2 S 0.25000 0.49337 0.38425 1.00000
S3 S 0.75000 0.95625 0.13945 1.00000
S4 S 0.25000 0.04375 0.86055 1.00000
S5 S 0.75000 0.36950 0.99747 1.00000
S6 S 0.25000 0.63050 0.00253 1.00000
S7 S 0.75000 0.67379 0.26907 1.00000
S8 S 0.25000 0.32621 0.73093 1.00000
S9 S 0.75000 0.17227 0.39102 1.00000
S10 S 0.25000 0.82773 0.60898 1.00000
S11 S 0.75000 0.73589 0.82691 1.00000
S12 S 0.25000 0.26411 0.17309 1.00000
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