Na2ScS6
Alexandria ALEXAlex-ID: agm097809462 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_69_spg139
NaS6 NaScS2 Na2S5
2025-04-07 02:22:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097809462).
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 agm097809462
data_agm097809462
_cell_length_a 5.03325
_cell_length_b 5.06137
_cell_length_c 8.29105
_cell_angle_alpha 94.63258
_cell_angle_beta 79.99332
_cell_angle_gamma 89.14358
_cell_volume 207.23268
_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
Na1 Na 0.10206 0.04932 0.04954 1.00000
Na2 Na 0.99667 0.09990 0.43943 1.00000
Sc1 Sc 0.53575 0.58562 0.26525 1.00000
S1 S 0.58517 0.46120 0.89785 1.00000
S2 S 0.29939 0.64570 0.57451 1.00000
S3 S 0.03755 0.57786 0.25163 1.00000
S4 S 0.89452 0.22811 0.78059 1.00000
S5 S 0.54975 0.07841 0.23147 1.00000
S6 S 0.49915 0.77388 0.75973 1.00000
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