TmAsS3
Alexandria ALEXAlex-ID: agm005878490 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_185_spg62
As2S3 Tm2S3
2023-07-05 22:12:09.838290
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005878490).
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 agm005878490
data_agm005878490
_cell_length_a 3.78607
_cell_length_b 9.94155
_cell_length_c 13.82370
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 520.31530
_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
Tm1 Tm 0.25000 0.84762 0.53724 1.00000
Tm2 Tm 0.75000 0.65238 0.03724 1.00000
Tm3 Tm 0.75000 0.15238 0.46276 1.00000
Tm4 Tm 0.25000 0.34762 0.96276 1.00000
As1 As 0.75000 0.55221 0.62416 1.00000
As2 As 0.25000 0.94779 0.12416 1.00000
As3 As 0.25000 0.44779 0.37584 1.00000
As4 As 0.75000 0.05221 0.87584 1.00000
S1 S 0.25000 0.67270 0.69332 1.00000
S2 S 0.75000 0.82730 0.19332 1.00000
S3 S 0.75000 0.32730 0.30668 1.00000
S4 S 0.25000 0.17270 0.80668 1.00000
S5 S 0.75000 0.99089 0.61477 1.00000
S6 S 0.25000 0.50911 0.11477 1.00000
S7 S 0.25000 0.00911 0.38523 1.00000
S8 S 0.75000 0.49089 0.88523 1.00000
S9 S 0.75000 0.65618 0.47620 1.00000
S10 S 0.25000 0.84382 0.97620 1.00000
S11 S 0.25000 0.34382 0.52380 1.00000
S12 S 0.75000 0.15618 0.02380 1.00000
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