Cs2HoCr3F12
Alexandria ALEXAlex-ID: agm004498366 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_24_spg166
Cs2CrF5 CsCr3F9 CsHo2F7 CrF2
2022-06-19 09:27:55.086803
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004498366).
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 agm004498366
data_agm004498366
_cell_length_a 7.92003
_cell_length_b 7.92003
_cell_length_c 7.92003
_cell_angle_alpha 57.21101
_cell_angle_beta 57.21101
_cell_angle_gamma 57.21101
_cell_volume 328.72290
_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 0.61487 0.61487 0.61487 1.00000
Cs2 Cs 0.38513 0.38513 0.38513 1.00000
Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.50000 0.00000 0.00000 1.00000
Cr2 Cr 0.00000 0.50000 0.00000 1.00000
Cr3 Cr 0.00000 0.00000 0.50000 1.00000
F1 F 0.30936 0.30936 0.92095 1.00000
F2 F 0.91918 0.91918 0.33863 1.00000
F3 F 0.33863 0.91918 0.91918 1.00000
F4 F 0.92095 0.30936 0.30936 1.00000
F5 F 0.91918 0.33863 0.91918 1.00000
F6 F 0.30936 0.92095 0.30936 1.00000
F7 F 0.69064 0.69064 0.07905 1.00000
F8 F 0.08082 0.08082 0.66137 1.00000
F9 F 0.66137 0.08082 0.08082 1.00000
F10 F 0.07905 0.69064 0.69064 1.00000
F11 F 0.08082 0.66137 0.08082 1.00000
F12 F 0.69064 0.07905 0.69064 1.00000
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