Th6AsSe2S3
Alexandria ALEXAlex-ID: agm004635643 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Th4AsSe3 Th2AsSe Th5SeS4
2022-06-29 22:29:50.808556
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635643).
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 agm004635643
data_agm004635643
_cell_length_a 7.15044
_cell_length_b 7.15044
_cell_length_c 7.17924
_cell_angle_alpha 99.56369
_cell_angle_beta 99.56369
_cell_angle_gamma 120.03466
_cell_volume 299.70091
_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 0.91144 0.58058 0.73380 1.00000
Th2 Th 0.75749 0.75749 0.26554 1.00000
Th3 Th 0.08856 0.41942 0.26620 1.00000
Th4 Th 0.58058 0.91144 0.73380 1.00000
Th5 Th 0.24251 0.24251 0.73446 1.00000
Th6 Th 0.41942 0.08856 0.26620 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.33315 0.66685 0.00000 1.00000
Se2 Se 0.66685 0.33315 0.00000 1.00000
S1 S 0.16622 0.83378 0.50000 1.00000
S2 S 0.83378 0.16622 0.50000 1.00000
S3 S 0.50000 0.50000 0.50000 1.00000
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