Sm6HfH8
Alexandria ALEXAlex-ID: agm072148055 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_3_spg148
Sm Hf SmH2
2024-10-06 10:28:05.514126
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072148055).
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
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# CIF generated by HEAS from Alexandria entry agm072148055
data_agm072148055
_cell_length_a 6.45155
_cell_length_b 6.45155
_cell_length_c 6.45155
_cell_angle_alpha 100.15495
_cell_angle_beta 100.15495
_cell_angle_gamma 100.15495
_cell_volume 254.15159
_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 0.56304 0.28190 0.13686 1.00000
Sm2 Sm 0.13686 0.56304 0.28190 1.00000
Sm3 Sm 0.28190 0.13686 0.56304 1.00000
Sm4 Sm 0.43696 0.71810 0.86314 1.00000
Sm5 Sm 0.86314 0.43696 0.71810 1.00000
Sm6 Sm 0.71810 0.86314 0.43696 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
H1 H 0.23033 0.23033 0.23033 1.00000
H2 H 0.76967 0.76967 0.76967 1.00000
H3 H 0.18487 0.46616 0.60406 1.00000
H4 H 0.60406 0.18487 0.46616 1.00000
H5 H 0.46616 0.60406 0.18487 1.00000
H6 H 0.81513 0.53384 0.39594 1.00000
H7 H 0.39594 0.81513 0.53384 1.00000
H8 H 0.53384 0.39594 0.81513 1.00000
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