Zr6C5F
Alexandria ALEXAlex-ID: agm006120901 · 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
AB5C6_8_spg12
Zr6C5 ZrC ZrF4
2023-08-20 22:15:10.906154
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006120901).
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 agm006120901
data_agm006120901
_cell_length_a 5.82824
_cell_length_b 5.82824
_cell_length_c 5.82319
_cell_angle_alpha 99.75417
_cell_angle_beta 99.75416
_cell_angle_gamma 119.86113
_cell_volume 161.43872
_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
C1 C 0.83412 0.16588 0.50000 1.00000
C2 C 0.66716 0.33284 1.00000 1.00000
C3 C 0.50000 0.50000 0.50000 1.00000
C4 C 0.33284 0.66716 0.00000 1.00000
C5 C 0.16588 0.83412 0.50000 1.00000
Zr1 Zr 0.44258 0.08622 0.25775 1.00000
Zr2 Zr 0.91378 0.55742 0.74225 1.00000
Zr3 Zr 0.26731 0.26731 0.73286 1.00000
Zr4 Zr 0.73269 0.73269 0.26714 1.00000
Zr5 Zr 0.08622 0.44258 0.25775 1.00000
Zr6 Zr 0.55742 0.91378 0.74225 1.00000
F1 F 0.00000 0.00000 0.00000 1.00000
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