Sc6ZnS5
Alexandria ALEXAlex-ID: agm006124138 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
ScZn ScS
2023-09-09 11:01:35.226354
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124138).
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 agm006124138
data_agm006124138
_cell_length_a 6.42128
_cell_length_b 6.44577
_cell_length_c 6.44068
_cell_angle_alpha 59.97386
_cell_angle_beta 80.39860
_cell_angle_gamma 70.52944
_cell_volume 217.60550
_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 0.74844 0.08342 0.33906 1.00000
Sc2 Sc 0.25156 0.57752 0.33906 1.00000
Sc3 Sc 0.25070 0.25463 0.00000 1.00000
Sc4 Sc 0.74930 0.74537 1.00000 1.00000
Sc5 Sc 0.74844 0.42248 0.66094 1.00000
Sc6 Sc 0.25156 0.91658 0.66094 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
S1 S 0.50000 0.16616 0.66769 1.00000
S2 S 0.00000 0.33384 0.33232 1.00000
S3 S 0.50000 0.50000 0.00000 1.00000
S4 S 1.00000 0.66616 0.66768 1.00000
S5 S 0.50000 0.83384 0.33231 1.00000
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