ScPd2F8
Alexandria ALEXAlex-ID: agm005997456 · 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
AB2C8_545_spg12
PdF2 PdF3 ScF3
2023-10-17 06:14:41.981158
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997456).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005997456
data_agm005997456
_cell_length_a 4.98141
_cell_length_b 6.85087
_cell_length_c 5.75374
_cell_angle_alpha 126.54245
_cell_angle_beta 85.12364
_cell_angle_gamma 89.99615
_cell_volume 156.87067
_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
Sc1 Sc 0.00000 0.00000 0.99999 1.00000
Pd1 Pd 0.24610 0.38132 0.76259 1.00000
Pd2 Pd 0.75390 0.61868 0.23739 1.00000
F1 F 0.26508 0.59273 0.18511 1.00000
F2 F 0.73492 0.40727 0.81486 1.00000
F3 F 0.76554 0.90485 0.22494 1.00000
F4 F 0.23906 0.16403 0.32852 1.00000
F5 F 0.23430 0.67973 0.77457 1.00000
F6 F 0.23446 0.09516 0.77505 1.00000
F7 F 0.76094 0.83597 0.67146 1.00000
F8 F 0.76570 0.32027 0.22543 1.00000
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