Sm3SbSe2
Alexandria ALEXAlex-ID: agm017996489 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_5_spg15
Sm5SbSe4 Sm4Sb3Se
2025-04-01 19:10:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017996489).
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 agm017996489
data_agm017996489
_cell_length_a 7.39483
_cell_length_b 7.39483
_cell_length_c 7.44238
_cell_angle_alpha 80.46310
_cell_angle_beta 99.53690
_cell_angle_gamma 59.99975
_cell_volume 332.53727
_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 0.14929 0.67548 0.99676 1.00000
Sm2 Sm 0.32452 0.85071 0.49676 1.00000
Sm3 Sm 0.50000 0.00000 0.00000 1.00000
Sm4 Sm 0.85071 0.32452 0.00324 1.00000
Sm5 Sm 0.00000 0.50000 0.50000 1.00000
Sm6 Sm 0.67548 0.14929 0.50324 1.00000
Sb1 Sb 0.57970 0.57970 0.25000 1.00000
Sb2 Sb 0.42030 0.42030 0.75000 1.00000
Se1 Se 0.91626 0.91626 0.25000 1.00000
Se2 Se 0.25413 0.25413 0.25000 1.00000
Se3 Se 0.08374 0.08374 0.75000 1.00000
Se4 Se 0.74587 0.74587 0.75000 1.00000
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