Th2Mo2S2O13
Alexandria ALEXAlex-ID: agm009059079 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C2D13_0_spg2
MoS2 Th(SO4)2 MoO2 ThO2
2024-06-24 11:37:25.088912
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009059079).
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 agm009059079
data_agm009059079
_cell_length_a 6.82961
_cell_length_b 7.12750
_cell_length_c 12.09997
_cell_angle_alpha 90.87581
_cell_angle_beta 97.85882
_cell_angle_gamma 95.20306
_cell_volume 580.83792
_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 0.19026 0.89240 0.10939 1.00000
Th2 Th 0.35578 0.43352 0.65786 1.00000
Th3 Th 0.64422 0.56648 0.34214 1.00000
Th4 Th 0.80974 0.10760 0.89061 1.00000
Mo1 Mo 0.88235 0.68074 0.65865 1.00000
Mo2 Mo 0.76464 0.06355 0.19371 1.00000
Mo3 Mo 0.11765 0.31926 0.34135 1.00000
Mo4 Mo 0.23536 0.93645 0.80629 1.00000
S1 S 0.78266 0.52579 0.06505 1.00000
S2 S 0.21734 0.47421 0.93495 1.00000
S3 S 0.77155 0.24095 0.58840 1.00000
S4 S 0.22845 0.75905 0.41160 1.00000
O1 O 0.63529 0.56140 0.14677 1.00000
O2 O 0.81443 0.75497 0.52276 1.00000
O3 O 0.07991 0.10898 0.23023 1.00000
O4 O 0.25288 0.12189 0.70665 1.00000
O5 O 0.84972 0.94975 0.05887 1.00000
O6 O 0.00916 0.41059 0.87010 1.00000
O7 O 0.94728 0.40649 0.62455 1.00000
O8 O 0.36471 0.43860 0.85323 1.00000
O9 O 0.92009 0.89102 0.76977 1.00000
O10 O 0.15028 0.05025 0.94113 1.00000
O11 O 0.78148 0.30263 0.06025 1.00000
O12 O 0.81467 0.29612 0.30007 1.00000
O13 O 0.21852 0.69737 0.93975 1.00000
O14 O 0.38124 0.65369 0.48667 1.00000
O15 O 0.51067 0.96458 0.86314 1.00000
O16 O 0.63475 0.59723 0.70774 1.00000
O17 O 0.32866 0.79017 0.30603 1.00000
O18 O 0.74712 0.87811 0.29335 1.00000
O19 O 0.18533 0.70388 0.69993 1.00000
O20 O 0.61876 0.34631 0.51333 1.00000
O21 O 0.67134 0.20983 0.69397 1.00000
O22 O 0.05272 0.59351 0.37545 1.00000
O23 O 0.36525 0.40277 0.29226 1.00000
O24 O 0.18557 0.24503 0.47724 1.00000
O25 O 0.48933 0.03542 0.13686 1.00000
O26 O 0.99084 0.58941 0.12990 1.00000
