SmH2F6
Alexandria ALEXAlex-ID: agm006386002 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_702_spg15
HF8 HF SmF3
2024-02-26 22:13:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006386002).
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 agm006386002
data_agm006386002
_cell_length_a 6.10262
_cell_length_b 6.10262
_cell_length_c 6.74443
_cell_angle_alpha 66.85266
_cell_angle_beta 66.85266
_cell_angle_gamma 80.01977
_cell_volume 212.31003
_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 0.19254 0.80746 0.25000 1.00000
Sm2 Sm 0.80746 0.19254 0.75000 1.00000
H1 H 0.30164 0.38773 0.04600 1.00000
H2 H 0.61227 0.69836 0.45400 1.00000
H3 H 0.69836 0.61227 0.95400 1.00000
H4 H 0.38773 0.30164 0.54600 1.00000
F1 F 0.41521 0.20136 0.01509 1.00000
F2 F 0.79864 0.58479 0.48491 1.00000
F3 F 0.58479 0.79864 0.98491 1.00000
F4 F 0.20136 0.41521 0.51509 1.00000
F5 F 0.54554 0.20850 0.56506 1.00000
F6 F 0.79150 0.45446 0.93494 1.00000
F7 F 0.45446 0.79150 0.43494 1.00000
F8 F 0.20850 0.54554 0.06506 1.00000
F9 F 0.01878 0.15012 0.37052 1.00000
F10 F 0.84988 0.98122 0.12948 1.00000
F11 F 0.98122 0.84988 0.62948 1.00000
F12 F 0.15012 0.01878 0.87052 1.00000
Get direct link