Ca2ErF8
Alexandria ALEXAlex-ID: agm003527892 · 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_19_spg12
CaF4 ErF3 CaF2
2022-03-15 05:32:31.551474
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003527892).
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 agm003527892
data_agm003527892
_cell_length_a 3.87098
_cell_length_b 5.53467
_cell_length_c 7.19025
_cell_angle_alpha 109.05628
_cell_angle_beta 105.61563
_cell_angle_gamma 90.00000
_cell_volume 139.57662
_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 0.82442 0.30823 0.64885 1.00000
Ca2 Ca 0.17558 0.69177 0.35115 1.00000
Er1 Er 0.50000 0.00000 0.00000 1.00000
F1 F 0.40561 0.57368 0.81122 1.00000
F2 F 0.65993 0.97173 0.31985 1.00000
F3 F 0.77661 0.67257 0.55322 1.00000
F4 F 0.97308 0.19228 0.94617 1.00000
F5 F 0.22339 0.32743 0.44678 1.00000
F6 F 0.34007 0.02827 0.68015 1.00000
F7 F 0.59439 0.42632 0.18878 1.00000
F8 F 0.02692 0.80772 0.05383 1.00000
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