Sm2HfCuS5
Alexandria ALEXAlex-ID: agm005157763 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
Sm2HfS5 Cu
2023-01-19 13:53:03.647356
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157763).
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 agm005157763
data_agm005157763
_cell_length_a 3.77488
_cell_length_b 8.43152
_cell_length_c 11.57115
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.93560
_cell_volume 358.94037
_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
Sm1 Sm 0.87447 0.74893 0.82126 1.00000
Sm2 Sm 0.11426 0.22852 0.69293 1.00000
Sm3 Sm 0.12553 0.25107 0.32126 1.00000
Sm4 Sm 0.88574 0.77148 0.19293 1.00000
Hf1 Hf 0.81187 0.62374 0.51711 1.00000
Hf2 Hf 0.18813 0.37626 0.01711 1.00000
Cu1 Cu 0.56130 0.12259 0.93842 1.00000
Cu2 Cu 0.43870 0.87741 0.43842 1.00000
S1 S 0.34865 0.69730 0.00998 1.00000
S2 S 0.69366 0.38731 0.86034 1.00000
S3 S 0.49508 0.99015 0.76771 1.00000
S4 S 0.29269 0.58537 0.67098 1.00000
S5 S 0.95909 0.91817 0.54525 1.00000
S6 S 0.65135 0.30270 0.50998 1.00000
S7 S 0.30634 0.61269 0.36034 1.00000
S8 S 0.50492 0.00985 0.26771 1.00000
S9 S 0.70731 0.41463 0.17098 1.00000
S10 S 0.04091 0.08183 0.04525 1.00000
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