Y2HfCuS5
Alexandria ALEXAlex-ID: agm005152341 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
HfS2 Y2S3 Cu
2023-01-19 13:53:24.323023
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152341).
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 agm005152341
data_agm005152341
_cell_length_a 3.72896
_cell_length_b 8.34918
_cell_length_c 11.46146
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.90367
_cell_volume 347.82692
_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 0.87261 0.74522 0.81660 1.00000
Y2 Y 0.11181 0.22363 0.69052 1.00000
Y3 Y 0.12739 0.25478 0.31660 1.00000
Y4 Y 0.88819 0.77637 0.19052 1.00000
Hf1 Hf 0.81045 0.62091 0.51634 1.00000
Hf2 Hf 0.18955 0.37909 0.01634 1.00000
Cu1 Cu 0.56103 0.12206 0.94200 1.00000
Cu2 Cu 0.43897 0.87794 0.44200 1.00000
S1 S 0.35091 0.70183 0.00761 1.00000
S2 S 0.69259 0.38519 0.85665 1.00000
S3 S 0.49414 0.98829 0.77062 1.00000
S4 S 0.28957 0.57914 0.67240 1.00000
S5 S 0.95819 0.91638 0.55122 1.00000
S6 S 0.64909 0.29817 0.50761 1.00000
S7 S 0.30741 0.61481 0.35665 1.00000
S8 S 0.50586 0.01171 0.27062 1.00000
S9 S 0.71043 0.42086 0.17240 1.00000
S10 S 0.04181 0.08362 0.05122 1.00000
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