Ca(LaSm3)2
Alexandria ALEXAlex-ID: agm005682969 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1970_spg2
La3Sm5 Ca Sm
2023-07-06 17:22:56.999194
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682969).
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 agm005682969
data_agm005682969
_cell_length_a 7.39319
_cell_length_b 11.79002
_cell_length_c 12.90579
_cell_angle_alpha 133.62151
_cell_angle_beta 115.50296
_cell_angle_gamma 51.19980
_cell_volume 634.65786
_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 0.12265 0.02116 0.85623 1.00000
Ca2 Ca 0.87735 0.97884 0.14377 1.00000
La1 La 0.57461 0.17081 0.66544 1.00000
La2 La 0.04354 0.31869 0.48412 1.00000
La3 La 0.42539 0.82919 0.33456 1.00000
La4 La 0.95646 0.68131 0.51588 1.00000
Sm1 Sm 0.45493 0.68344 0.51692 1.00000
Sm2 Sm 0.28322 0.36079 0.18765 1.00000
Sm3 Sm 0.54507 0.31656 0.48308 1.00000
Sm4 Sm 0.71678 0.63921 0.81235 1.00000
Sm5 Sm 0.91620 0.83317 0.33435 1.00000
Sm6 Sm 0.74313 0.51129 0.00336 1.00000
Sm7 Sm 0.08380 0.16683 0.66565 1.00000
Sm8 Sm 0.25687 0.48871 0.99664 1.00000
Sm9 Sm 0.22012 0.64432 0.81600 1.00000
Sm10 Sm 0.38557 0.97993 0.15004 1.00000
Sm11 Sm 0.77988 0.35568 0.18400 1.00000
Sm12 Sm 0.61443 0.02007 0.84996 1.00000
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