SrHfS3
Alexandria ALEXAlex-ID: agm003139999 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_536_spg15
SrHfS3
2016-04-03 13:33:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003139999).
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 agm003139999
data_agm003139999
_cell_length_a 13.46862
_cell_length_b 9.03412
_cell_length_c 9.03412
_cell_angle_alpha 99.42267
_cell_angle_beta 130.08871
_cell_angle_gamma 49.91129
_cell_volume 581.23178
_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
Sr1 Sr 0.75000 0.15942 0.65942 1.00000
Sr2 Sr 0.25000 0.84058 0.34058 1.00000
Sr3 Sr 0.75000 0.56300 0.06300 1.00000
Sr4 Sr 0.25000 0.43700 0.93700 1.00000
S1 S 0.34789 0.43144 0.35026 1.00000
S2 S 0.15211 0.85026 0.93144 1.00000
S3 S 0.65211 0.56856 0.64974 1.00000
S4 S 0.84789 0.14974 0.06856 1.00000
S5 S 0.12520 0.24872 0.21583 1.00000
S6 S 0.37480 0.71583 0.74872 1.00000
S7 S 0.87480 0.75128 0.78417 1.00000
S8 S 0.62520 0.28417 0.25128 1.00000
S9 S 0.47603 0.11701 0.81144 1.00000
S10 S 0.02397 0.31144 0.61701 1.00000
S11 S 0.52397 0.88299 0.18856 1.00000
S12 S 0.97603 0.68856 0.38299 1.00000
Hf1 Hf 0.24031 0.37660 0.44139 1.00000
Hf2 Hf 0.25969 0.94139 0.87660 1.00000
Hf3 Hf 0.75969 0.62340 0.55861 1.00000
Hf4 Hf 0.74031 0.05861 0.12340 1.00000
