KCa2ScCl8
Alexandria ALEXAlex-ID: agm004915134 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_356_spg65
KCaScCl6 CaCl2
2023-01-08 12:33:15.607314
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004915134).
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 agm004915134
data_agm004915134
_cell_length_a 6.50087
_cell_length_b 6.24552
_cell_length_c 8.56514
_cell_angle_alpha 89.99106
_cell_angle_beta 89.99554
_cell_angle_gamma 89.41899
_cell_volume 347.73806
_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
K1 K 0.00000 0.00000 0.50000 1.00000
Ca1 Ca 0.50001 0.49999 0.75305 1.00000
Ca2 Ca 0.49999 0.50001 0.24695 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.16490 0.77479 0.20548 1.00000
Cl2 Cl 0.68628 0.74303 0.99997 1.00000
Cl3 Cl 0.83499 0.22510 0.20545 1.00000
Cl4 Cl 0.83510 0.22521 0.79452 1.00000
Cl5 Cl 0.31372 0.25697 0.00003 1.00000
Cl6 Cl 0.16501 0.77490 0.79455 1.00000
Cl7 Cl 0.62834 0.72543 0.49997 1.00000
Cl8 Cl 0.37166 0.27457 0.50003 1.00000
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