La12Tb2Sm5
Alexandria ALEXAlex-ID: agm005651291 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_411_spg2
La3Tb4Sm La5Sm LaSm
2023-06-26 01:14:58.782409
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651291).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005651291
data_agm005651291
_cell_length_a 6.46417
_cell_length_b 9.68182
_cell_length_c 12.67527
_cell_angle_alpha 72.32620
_cell_angle_beta 66.91887
_cell_angle_gamma 94.50451
_cell_volume 677.44231
_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
La1 La 0.10848 0.94691 0.86237 1.00000
La2 La 0.20947 0.59283 0.03092 1.00000
La3 La 0.21373 0.05733 0.54548 1.00000
La4 La 0.65106 0.66116 0.10900 1.00000
La5 La 0.65873 0.17233 0.63428 1.00000
La6 La 0.22928 0.44659 0.40342 1.00000
La7 La 0.77072 0.55341 0.59658 1.00000
La8 La 0.34894 0.33884 0.89100 1.00000
La9 La 0.34127 0.82767 0.36572 1.00000
La10 La 0.79053 0.40717 0.96908 1.00000
La11 La 0.78627 0.94267 0.45452 1.00000
La12 La 0.89152 0.05309 0.13763 1.00000
Tb1 Tb 0.08281 0.30789 0.71342 1.00000
Tb2 Tb 0.91719 0.69211 0.28658 1.00000
Sm1 Sm 0.29438 0.21218 0.22163 1.00000
Sm2 Sm 0.75049 0.31364 0.30637 1.00000
Sm3 Sm 0.50000 0.00000 0.00000 1.00000
Sm4 Sm 0.24951 0.68636 0.69363 1.00000
Sm5 Sm 0.70562 0.78782 0.77837 1.00000
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