Tm3AsS2
Alexandria ALEXAlex-ID: agm014607774 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_23_spg12
Tm4AsS3 Tm3As2S
2025-02-06 16:01:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014607774).
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 agm014607774
data_agm014607774
_cell_length_a 6.78922
_cell_length_b 6.78922
_cell_length_c 6.78381
_cell_angle_alpha 80.39255
_cell_angle_beta 99.60745
_cell_angle_gamma 60.08803
_cell_volume 255.53462
_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 0.08477 0.58443 0.75443 1.00000
Tm2 Tm 0.24661 0.75339 0.24484 1.00000
Tm3 Tm 0.91523 0.41557 0.24557 1.00000
Tm4 Tm 0.58443 0.08477 0.24557 1.00000
Tm5 Tm 0.41557 0.91523 0.75443 1.00000
Tm6 Tm 0.75339 0.24661 0.75516 1.00000
As1 As 0.33346 0.33346 0.50000 1.00000
As2 As 0.66654 0.66654 0.50000 1.00000
S1 S 0.00000 0.00000 0.50000 1.00000
S2 S 0.50000 0.50000 0.00000 1.00000
S3 S 0.83226 0.83226 0.00000 1.00000
S4 S 0.16774 0.16774 0.00000 1.00000
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