Na2Sm(ScS2)3
Alexandria ALEXAlex-ID: agm034941890 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_166_spg12
NaSm3S4 NaScS2 ScS
2025-03-05 06:31:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034941890).
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 agm034941890
data_agm034941890
_cell_length_a 8.67028
_cell_length_b 8.67028
_cell_length_c 7.83392
_cell_angle_alpha 74.58587
_cell_angle_beta 105.41413
_cell_angle_gamma 154.77797
_cell_volume 241.46105
_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 0.17256 0.82744 0.84864 1.00000
Na2 Na 0.82744 0.17256 0.15136 1.00000
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.16641 0.83359 0.33849 1.00000
Sc3 Sc 0.83359 0.16641 0.66151 1.00000
S1 S 0.67198 0.32802 0.57531 1.00000
S2 S 0.34119 0.65881 0.89379 1.00000
S3 S 0.32802 0.67198 0.42469 1.00000
S4 S 0.00243 0.99757 0.23591 1.00000
S5 S 0.99757 0.00243 0.76409 1.00000
S6 S 0.65881 0.34119 0.10621 1.00000
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