ZrCu2F8
Alexandria ALEXAlex-ID: agm005996733 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_139_spg164
CuF2 ZrF4
2023-10-15 12:33:38.023429
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996733).
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 agm005996733
data_agm005996733
_cell_length_a 3.98492
_cell_length_b 6.54289
_cell_length_c 6.54107
_cell_angle_alpha 120.02387
_cell_angle_beta 89.99570
_cell_angle_gamma 90.00236
_cell_volume 147.66040
_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
Cu1 Cu 0.26125 0.33336 0.66674 1.00000
Cu2 Cu 0.73875 0.66664 0.33323 1.00000
Zr1 Zr 1.00000 1.00000 0.99999 1.00000
F1 F 0.23928 0.66665 0.33315 1.00000
F2 F 0.76072 0.33335 0.66682 1.00000
F3 F 0.74270 0.84347 0.15530 1.00000
F4 F 0.25734 0.15533 0.31194 1.00000
F5 F 0.25733 0.68812 0.84328 1.00000
F6 F 0.25730 0.15654 0.84468 1.00000
F7 F 0.74266 0.84466 0.68805 1.00000
F8 F 0.74267 0.31188 0.15672 1.00000
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