Ca4MgF10
Alexandria ALEXAlex-ID: agm005995993 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_7_spg87
MgF2 CaF2
2023-08-08 03:49:46.299301
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995993).
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 agm005995993
data_agm005995993
_cell_length_a 5.41157
_cell_length_b 6.62934
_cell_length_c 6.62934
_cell_angle_alpha 80.41046
_cell_angle_beta 65.91114
_cell_angle_gamma 65.91114
_cell_volume 198.20895
_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
Ca1 Ca 0.39908 0.80373 0.39810 1.00000
Ca2 Ca 0.79719 0.60190 0.80373 1.00000
Ca3 Ca 0.20281 0.39810 0.19627 1.00000
Ca4 Ca 0.60092 0.19627 0.60190 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
F1 F 0.25000 0.50000 0.50000 1.00000
F2 F 0.66374 0.28833 0.90561 1.00000
F3 F 0.04792 0.09439 0.28833 1.00000
F4 F 0.43065 0.90561 0.71167 1.00000
F5 F 0.85769 0.71167 0.09439 1.00000
F6 F 0.33626 0.71167 0.09439 1.00000
F7 F 0.75000 0.50000 0.50000 1.00000
F8 F 0.14231 0.28833 0.90561 1.00000
F9 F 0.56935 0.09439 0.28833 1.00000
F10 F 0.95208 0.90561 0.71167 1.00000
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