Er(IO3)3
Alexandria ALEXAlex-ID: agm005246879 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C9_20_spg14
Er(IO3)3
2022-12-16 18:11:41.021705
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246879).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005246879
data_agm005246879
_cell_length_a 6.28183
_cell_length_b 8.78608
_cell_length_c 16.74251
_cell_angle_alpha 65.20721
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 838.89276
_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
Er1 Er 0.27019 0.34827 0.11109 1.00000
Er2 Er 0.77019 0.65173 0.38891 1.00000
Er3 Er 0.72981 0.65173 0.88891 1.00000
Er4 Er 0.22981 0.34827 0.61109 1.00000
I1 I 0.79261 0.56995 0.14030 1.00000
I2 I 0.29261 0.43005 0.35970 1.00000
I3 I 0.20739 0.43005 0.85970 1.00000
I4 I 0.70739 0.56995 0.64030 1.00000
I5 I 0.58537 0.08602 0.30196 1.00000
I6 I 0.08537 0.91398 0.19804 1.00000
I7 I 0.41463 0.91398 0.69804 1.00000
I8 I 0.91463 0.08602 0.80196 1.00000
I9 I 0.64988 0.15057 0.01617 1.00000
I10 I 0.14988 0.84943 0.48383 1.00000
I11 I 0.35012 0.84943 0.98383 1.00000
I12 I 0.85012 0.15057 0.51617 1.00000
O1 O 0.58577 0.40412 0.17077 1.00000
O2 O 0.08577 0.59588 0.32923 1.00000
O3 O 0.41423 0.59588 0.82923 1.00000
O4 O 0.91423 0.40412 0.67077 1.00000
O5 O 0.83897 0.61488 0.02571 1.00000
O6 O 0.33897 0.38512 0.47429 1.00000
O7 O 0.16103 0.38512 0.97429 1.00000
O8 O 0.66103 0.61488 0.52571 1.00000
O9 O 0.02333 0.43066 0.18520 1.00000
O10 O 0.52333 0.56934 0.31480 1.00000
O11 O 0.97667 0.56934 0.81480 1.00000
O12 O 0.47667 0.43066 0.68520 1.00000
O13 O 0.51588 0.86417 0.36645 1.00000
O14 O 0.01588 0.13583 0.13355 1.00000
O15 O 0.48412 0.13583 0.63355 1.00000
O16 O 0.98412 0.86417 0.86645 1.00000
O17 O 0.02121 0.13374 0.60886 1.00000
O18 O 0.52121 0.86626 0.89114 1.00000
O19 O 0.97879 0.86626 0.39114 1.00000
O20 O 0.47879 0.13374 0.10886 1.00000
O21 O 0.16992 0.62052 0.52959 1.00000
O22 O 0.66992 0.37948 0.97041 1.00000
O23 O 0.83008 0.37948 0.47041 1.00000
O24 O 0.33008 0.62052 0.02959 1.00000
O25 O 0.05622 0.15062 0.43652 1.00000
O26 O 0.55622 0.84938 0.06348 1.00000
O27 O 0.94378 0.84938 0.56348 1.00000
O28 O 0.44378 0.15062 0.93652 1.00000
O29 O 0.18310 0.15104 0.75682 1.00000
O30 O 0.68310 0.84896 0.74318 1.00000
O31 O 0.81690 0.84896 0.24318 1.00000
O32 O 0.31690 0.15104 0.25682 1.00000
O33 O 0.92780 0.16364 0.88771 1.00000
O34 O 0.42780 0.83636 0.61229 1.00000
O35 O 0.07220 0.83636 0.11229 1.00000
O36 O 0.57220 0.16364 0.38771 1.00000
