YGaS14
Alexandria ALEXAlex-ID: agm013197656 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_118_spg15
YS2 YS8 GaS11
2025-01-29 12:46:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013197656).
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 agm013197656
data_agm013197656
_cell_length_a 7.50245
_cell_length_b 8.46617
_cell_length_c 14.22125
_cell_angle_alpha 98.17538
_cell_angle_beta 90.01130
_cell_angle_gamma 116.24949
_cell_volume 799.87979
_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 0.98805 0.53182 0.51009 1.00000
Y2 Y 0.54320 0.53182 0.00977 1.00000
Ga1 Ga 0.45886 0.02301 0.75949 1.00000
Ga2 Ga 0.56443 0.02247 0.25931 1.00000
S1 S 0.18985 0.11229 0.28537 1.00000
S2 S 0.78748 0.87110 0.69673 1.00000
S3 S 0.92264 0.11233 0.78665 1.00000
S4 S 0.08375 0.86987 0.19653 1.00000
S5 S 0.38245 0.23312 0.85855 1.00000
S6 S 0.61160 0.77569 0.17318 1.00000
S7 S 0.85096 0.23335 0.35801 1.00000
S8 S 0.16568 0.77699 0.67231 1.00000
S9 S 0.09163 0.07389 0.88788 1.00000
S10 S 0.87168 0.88355 0.10518 1.00000
S11 S 0.98405 0.07510 0.38726 1.00000
S12 S 0.01306 0.88592 0.60521 1.00000
S13 S 0.75604 0.37548 0.11595 1.00000
S14 S 0.62137 0.69309 0.46327 1.00000
S15 S 0.61928 0.37672 0.61627 1.00000
S16 S 0.07036 0.69087 0.96279 1.00000
S17 S 0.27798 0.63229 0.88454 1.00000
S18 S 0.35305 0.28779 0.52769 1.00000
S19 S 0.35430 0.63351 0.38543 1.00000
S20 S 0.93477 0.28663 0.02813 1.00000
S21 S 0.64683 0.15058 0.63517 1.00000
S22 S 0.81181 0.58117 0.87493 1.00000
S23 S 0.50344 0.14874 0.13441 1.00000
S24 S 0.76827 0.58102 0.37549 1.00000
S25 S 0.34107 0.86745 0.36792 1.00000
S26 S 0.20516 0.40965 0.10436 1.00000
S27 S 0.52540 0.86640 0.86783 1.00000
S28 S 0.20147 0.40629 0.60430 1.00000
