Ca6Sm8Fe
Alexandria ALEXAlex-ID: agm072144299 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_62_spg148
Ca Sm Fe
2024-10-05 11:50:10.518393
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072144299).
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 agm072144299
data_agm072144299
_cell_length_a 8.44865
_cell_length_b 8.44865
_cell_length_c 8.44865
_cell_angle_alpha 72.79534
_cell_angle_beta 72.79534
_cell_angle_gamma 72.79534
_cell_volume 535.77249
_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
Ca1 Ca 0.82604 0.54056 0.39045 1.00000
Ca2 Ca 0.54056 0.39045 0.82604 1.00000
Ca3 Ca 0.39045 0.82604 0.54056 1.00000
Ca4 Ca 0.17396 0.45944 0.60955 1.00000
Ca5 Ca 0.45944 0.60955 0.17396 1.00000
Ca6 Ca 0.60955 0.17396 0.45944 1.00000
Sm1 Sm 0.76063 0.76063 0.76063 1.00000
Sm2 Sm 0.23937 0.23937 0.23937 1.00000
Sm3 Sm 0.10026 0.67653 0.96990 1.00000
Sm4 Sm 0.67653 0.96990 0.10026 1.00000
Sm5 Sm 0.96990 0.10026 0.67653 1.00000
Sm6 Sm 0.89974 0.32347 0.03010 1.00000
Sm7 Sm 0.32347 0.03010 0.89974 1.00000
Sm8 Sm 0.03010 0.89974 0.32347 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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