ScCu2Bi2(SO2)2
Alexandria ALEXAlex-ID: agm002229348 · 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
AB2C2D2E4_3_spg12
Cu3S2 CuBiSO Bi6S2O15 Sc2O3
2018-07-15 16:10:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002229348).
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 agm002229348
data_agm002229348
_cell_length_a 3.78805
_cell_length_b 3.78805
_cell_length_c 12.26252
_cell_angle_alpha 98.89189
_cell_angle_beta 98.89189
_cell_angle_gamma 90.00117
_cell_volume 171.70327
_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
Sc1 Sc 0.00001 0.00001 1.00000 1.00000
O1 O 0.55370 0.05371 0.10721 1.00000
O2 O 0.94630 0.44631 0.89279 1.00000
O3 O 0.05370 0.55370 0.10721 1.00000
O4 O 0.44630 0.94631 0.89279 1.00000
S1 S 0.80829 0.80829 0.61655 1.00000
S2 S 0.19173 0.19174 0.38345 1.00000
Bi1 Bi 0.39705 0.39705 0.79435 1.00000
Bi2 Bi 0.60296 0.60296 0.20565 1.00000
Cu1 Cu 0.24994 0.75009 0.50000 1.00000
Cu2 Cu 0.75008 0.24995 0.50000 1.00000
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