BaMg(ScS2)4
Alexandria ALEXAlex-ID: agm004919884 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_5_spg160
Ba(ScS2)2 Mg(ScS2)2
2022-07-02 12:16:27.255493
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004919884).
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 agm004919884
data_agm004919884
_cell_length_a 7.84372
_cell_length_b 7.84372
_cell_length_c 7.91248
_cell_angle_alpha 60.28706
_cell_angle_beta 60.28706
_cell_angle_gamma 60.00000
_cell_volume 345.71023
_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
Ba1 Ba 0.37569 0.37569 0.87293 1.00000
Mg1 Mg 0.00126 0.00126 0.99622 1.00000
Sc1 Sc 0.62344 0.62344 0.12967 1.00000
Sc2 Sc 0.00302 0.48990 0.50405 1.00000
Sc3 Sc 0.48990 0.00302 0.50405 1.00000
Sc4 Sc 0.00302 0.00302 0.50405 1.00000
S1 S 0.23052 0.81610 0.72285 1.00000
S2 S 0.81610 0.23052 0.72285 1.00000
S3 S 0.23052 0.23052 0.72285 1.00000
S4 S 0.22971 0.22971 0.31088 1.00000
S5 S 0.75497 0.23137 0.25870 1.00000
S6 S 0.23137 0.75497 0.25870 1.00000
S7 S 0.75497 0.75497 0.25870 1.00000
S8 S 0.75551 0.75551 0.73348 1.00000
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