ErCr2F8
Alexandria ALEXAlex-ID: agm005998451 · 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
ErCrF6 CrF2
2023-10-15 18:12:44.844058
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998451).
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 agm005998451
data_agm005998451
_cell_length_a 4.38486
_cell_length_b 6.07122
_cell_length_c 7.16198
_cell_angle_alpha 126.15698
_cell_angle_beta 90.01400
_cell_angle_gamma 92.21855
_cell_volume 153.76291
_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
Cr1 Cr 0.25992 0.23867 0.61939 1.00000
Cr2 Cr 0.74008 0.76133 0.38059 1.00000
F1 F 0.24534 0.82319 0.41145 1.00000
F2 F 0.75466 0.17681 0.58852 1.00000
F3 F 0.75427 0.78900 0.12029 1.00000
F4 F 0.24562 0.21126 0.33154 1.00000
F5 F 0.25967 0.63715 0.81874 1.00000
F6 F 0.24573 0.21101 0.87970 1.00000
F7 F 0.75438 0.78873 0.66843 1.00000
F8 F 0.74033 0.36285 0.18126 1.00000
Er1 Er 0.00000 0.00000 0.99999 1.00000
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