AcTl2(AsS3)2
Alexandria ALEXAlex-ID: agm004578469 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_0_spg12
TlAsS2 AcS2
2022-06-24 23:11:48.440466
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004578469).
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 agm004578469
data_agm004578469
_cell_length_a 7.31948
_cell_length_b 6.90504
_cell_length_c 8.62252
_cell_angle_alpha 112.78539
_cell_angle_beta 90.00000
_cell_angle_gamma 122.00614
_cell_volume 328.75815
_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
Ac1 Ac 0.50000 0.00000 0.50000 1.00000
Tl1 Tl 0.69549 0.39098 0.16489 1.00000
Tl2 Tl 0.30451 0.60902 0.83511 1.00000
As1 As 0.95966 0.91932 0.81064 1.00000
As2 As 0.04034 0.08068 0.18936 1.00000
S1 S 0.77199 0.54398 0.57143 1.00000
S2 S 0.16714 0.85043 0.19751 1.00000
S3 S 0.31670 0.14957 0.80249 1.00000
S4 S 0.83286 0.14957 0.80249 1.00000
S5 S 0.68330 0.85043 0.19751 1.00000
S6 S 0.22801 0.45602 0.42857 1.00000
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