CsPdF4
Alexandria ALEXAlex-ID: agm030239000 · 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
ABC4_4196_spg166
PdF2 Cs2PdF6
2025-02-23 14:22:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030239000).
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
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# CIF generated by HEAS from Alexandria entry agm030239000
data_agm030239000
_cell_length_a 7.70293
_cell_length_b 7.95977
_cell_length_c 7.95835
_cell_angle_alpha 60.41481
_cell_angle_beta 62.09043
_cell_angle_gamma 62.11378
_cell_volume 356.76261
_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
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.85644 0.36042 0.36084 1.00000
Cs3 Cs 0.14356 0.63958 0.63916 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.50000 0.00000 0.50000 1.00000
Pd3 Pd 0.50000 0.00000 0.00000 1.00000
F1 F 0.50022 0.70779 0.70773 1.00000
F2 F 0.20827 0.12429 0.12554 1.00000
F3 F 0.20216 0.55600 0.06796 1.00000
F4 F 0.43437 0.09660 0.73193 1.00000
F5 F 0.20226 0.06768 0.55592 1.00000
F6 F 0.43495 0.73161 0.09661 1.00000
F7 F 0.49978 0.29221 0.29227 1.00000
F8 F 0.79173 0.87571 0.87446 1.00000
F9 F 0.79784 0.44400 0.93204 1.00000
F10 F 0.56563 0.90340 0.26807 1.00000
F11 F 0.79774 0.93232 0.44408 1.00000
F12 F 0.56505 0.26839 0.90339 1.00000
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