Zn3In2F8
Alexandria ALEXAlex-ID: agm017352530 · 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
A2B3C8_765_spg2
ZnInF3 ZnF2
2025-01-14 14:34:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017352530).
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}
}
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# CIF generated by HEAS from Alexandria entry agm017352530
data_agm017352530
_cell_length_a 7.65877
_cell_length_b 7.65877
_cell_length_c 5.42318
_cell_angle_alpha 93.91976
_cell_angle_beta 86.08024
_cell_angle_gamma 131.51750
_cell_volume 237.51289
_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
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.25541 0.25541 0.50000 1.00000
Zn3 Zn 0.74459 0.74459 0.50000 1.00000
In1 In 0.68410 0.31590 0.95806 1.00000
In2 In 0.31590 0.68410 0.04194 1.00000
F1 F 0.41561 0.58439 0.64865 1.00000
F2 F 0.58439 0.41561 0.35135 1.00000
F3 F 0.92564 0.07436 0.68199 1.00000
F4 F 0.07436 0.92564 0.31801 1.00000
F5 F 0.84047 0.68658 0.80843 1.00000
F6 F 0.31342 0.15953 0.80843 1.00000
F7 F 0.68658 0.84047 0.19157 1.00000
F8 F 0.15953 0.31342 0.19157 1.00000
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