SmSc2Sb3
Alexandria ALEXAlex-ID: agm005759393 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_103_spg139
ScSb SmSb
2023-08-24 18:20:21.764650
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759393).
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 agm005759393
data_agm005759393
_cell_length_a 4.29231
_cell_length_b 4.29233
_cell_length_c 9.52176
_cell_angle_alpha 103.02201
_cell_angle_beta 103.02198
_cell_angle_gamma 90.01834
_cell_volume 166.28097
_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
Sm1 Sm 0.43400 0.43603 0.87395 1.00000
Sc1 Sc 0.09972 0.10092 0.20470 1.00000
Sc2 Sc 0.76896 0.77020 0.54324 1.00000
Sb1 Sb 0.93399 0.93601 0.87394 1.00000
Sb2 Sb 0.26173 0.26285 0.52868 1.00000
Sb3 Sb 0.60696 0.60812 0.21923 1.00000
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