Sc3As2S
Alexandria ALEXAlex-ID: agm040965083 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_103_spg139
Sc3As2S
2025-01-07 03:38:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040965083).
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 agm040965083
data_agm040965083
_cell_length_a 8.52645
_cell_length_b 8.52645
_cell_length_c 8.52645
_cell_angle_alpha 154.08089
_cell_angle_beta 154.08089
_cell_angle_gamma 36.98204
_cell_volume 118.26584
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sc2 Sc 0.33553 0.33553 0.00000 1.00000
Sc3 Sc 0.66447 0.66447 0.00000 1.00000
As1 As 0.16604 0.16604 0.00000 1.00000
As2 As 0.83396 0.83396 0.00000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
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