Ca(LaSm2)6
Alexandria ALEXAlex-ID: agm006107900 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_40_spg148
La3Sm5 Ca Sm
2023-08-25 13:58:05.404031
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006107900).
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 agm006107900
data_agm006107900
_cell_length_a 8.99337
_cell_length_b 8.99338
_cell_length_c 8.99338
_cell_angle_alpha 99.04349
_cell_angle_beta 99.04349
_cell_angle_gamma 99.04349
_cell_volume 696.97320
_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 0.00000 0.00000 0.00000 1.00000
La1 La 0.90433 0.34674 0.90433 1.00000
La2 La 0.90433 0.90433 0.34674 1.00000
La3 La 0.34674 0.90433 0.90433 1.00000
La4 La 0.09567 0.09567 0.65326 1.00000
La5 La 0.09567 0.65326 0.09567 1.00000
La6 La 0.65326 0.09567 0.09567 1.00000
Sm1 Sm 0.75830 0.24170 0.50000 1.00000
Sm2 Sm 0.35772 0.08180 0.35772 1.00000
Sm3 Sm 0.35772 0.35772 0.08180 1.00000
Sm4 Sm 0.91820 0.64228 0.64228 1.00000
Sm5 Sm 0.64228 0.64228 0.91820 1.00000
Sm6 Sm 0.64228 0.91820 0.64228 1.00000
Sm7 Sm 0.50000 0.75830 0.24170 1.00000
Sm8 Sm 0.24170 0.50000 0.75830 1.00000
Sm9 Sm 0.24170 0.75830 0.50000 1.00000
Sm10 Sm 0.50000 0.24170 0.75830 1.00000
Sm11 Sm 0.75830 0.50000 0.24170 1.00000
Sm12 Sm 0.08180 0.35772 0.35772 1.00000
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