Na2ScCl4
Alexandria ALEXAlex-ID: agm096133081 · 空间群: P2 (#3)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_234_spg8
Na3ScCl6 Sc2Cl3 NaCl
2025-04-10 22:23:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096133081).
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 agm096133081
data_agm096133081
_cell_length_a 3.83277
_cell_length_b 6.88613
_cell_length_c 7.15321
_cell_angle_alpha 78.31950
_cell_angle_beta 90.00105
_cell_angle_gamma 89.99869
_cell_volume 184.88444
_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 0.88547 0.99983 0.00007 1.00000
Na2 Na 0.52400 0.00042 0.50015 1.00000
Sc1 Sc 0.24297 0.50000 0.99991 1.00000
Cl1 Cl 0.38738 0.74591 0.19976 1.00000
Cl2 Cl 0.03645 0.76818 0.72724 1.00000
Cl3 Cl 0.03627 0.23181 0.27260 1.00000
Cl4 Cl 0.38746 0.25385 0.80027 1.00000
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