La3Sm5Sc
Alexandria ALEXAlex-ID: agm003564153 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_240_spg12
La4SmSc Sm Sc
2022-03-29 12:51:14.116511
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003564153).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003564153
data_agm003564153
_cell_length_a 8.01060
_cell_length_b 8.01060
_cell_length_c 11.69175
_cell_angle_alpha 84.31456
_cell_angle_beta 84.31456
_cell_angle_gamma 60.22355
_cell_volume 646.91489
_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 0.66659 0.66659 0.77803 1.00000
La2 La 0.73570 0.73570 0.47058 1.00000
La3 La 0.00000 0.00000 0.00000 1.00000
La4 La 0.00000 0.00000 0.50000 1.00000
La5 La 0.33341 0.33341 0.22197 1.00000
La6 La 0.26430 0.26430 0.52942 1.00000
Sm1 Sm 0.91390 0.33322 0.23987 1.00000
Sm2 Sm 0.32968 0.67032 0.00000 1.00000
Sm3 Sm 0.75401 0.75401 0.03866 1.00000
Sm4 Sm 0.49507 0.49507 0.36862 1.00000
Sm5 Sm 0.50493 0.50493 0.63138 1.00000
Sm6 Sm 0.24599 0.24599 0.96134 1.00000
Sm7 Sm 0.33322 0.91390 0.23987 1.00000
Sm8 Sm 0.67032 0.32968 0.00000 1.00000
Sm9 Sm 0.08610 0.66678 0.76013 1.00000
Sm10 Sm 0.66678 0.08610 0.76013 1.00000
Sc1 Sc 0.09630 0.09630 0.74804 1.00000
Sc2 Sc 0.90370 0.90370 0.25196 1.00000
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