Y2ScGe2S8I
Alexandria ALEXAlex-ID: agm010619628 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E8_104_spg15
YSI Sc2S3 GeS2 Y2S3
2024-06-27 23:05:30.480597
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010619628).
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 agm010619628
data_agm010619628
_cell_length_a 8.19735
_cell_length_b 8.19735
_cell_length_c 11.32116
_cell_angle_alpha 87.39349
_cell_angle_beta 87.39349
_cell_angle_gamma 73.88271
_cell_volume 729.65841
_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
Y1 Y 0.58452 0.00119 0.82006 1.00000
Y2 Y 0.99881 0.41548 0.67994 1.00000
Y3 Y 0.41548 0.99881 0.17994 1.00000
Y4 Y 0.00119 0.58452 0.32006 1.00000
Sc1 Sc 0.46826 0.53174 0.75000 1.00000
Sc2 Sc 0.53174 0.46826 0.25000 1.00000
Ge1 Ge 0.34451 0.30296 0.46687 1.00000
Ge2 Ge 0.69704 0.65549 0.03313 1.00000
Ge3 Ge 0.65549 0.69704 0.53313 1.00000
Ge4 Ge 0.30296 0.34451 0.96687 1.00000
S1 S 0.56411 0.16062 0.35397 1.00000
S2 S 0.83938 0.43589 0.14603 1.00000
S3 S 0.43589 0.83938 0.64603 1.00000
S4 S 0.16062 0.56411 0.85397 1.00000
S5 S 0.31258 0.57682 0.41623 1.00000
S6 S 0.42318 0.68742 0.08377 1.00000
S7 S 0.68742 0.42318 0.58377 1.00000
S8 S 0.57682 0.31258 0.91623 1.00000
S9 S 0.35983 0.27811 0.66550 1.00000
S10 S 0.72189 0.64017 0.83450 1.00000
S11 S 0.64017 0.72189 0.33450 1.00000
S12 S 0.27811 0.35983 0.16550 1.00000
S13 S 0.08137 0.28001 0.45042 1.00000
S14 S 0.71999 0.91863 0.04958 1.00000
S15 S 0.91863 0.71999 0.54958 1.00000
S16 S 0.28001 0.08137 0.95042 1.00000
I1 I 0.06523 0.93477 0.25000 1.00000
I2 I 0.93477 0.06523 0.75000 1.00000
