Er(H2N)3
Alexandria ALEXAlex-ID: agm071243776 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_2645_spg212
H3N ErN
2024-08-06 21:41:38.533072
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071243776).
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 agm071243776
data_agm071243776
_cell_length_a 7.72206
_cell_length_b 7.72206
_cell_length_c 7.72206
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 460.46888
_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 0.12500 0.12500 0.12500 1.00000
Er2 Er 0.37500 0.87500 0.62500 1.00000
Er3 Er 0.87500 0.62500 0.37500 1.00000
Er4 Er 0.62500 0.37500 0.87500 1.00000
H1 H 0.20104 0.82614 0.92951 1.00000
H2 H 0.29896 0.17386 0.42951 1.00000
H3 H 0.79896 0.32614 0.57049 1.00000
H4 H 0.70104 0.67386 0.07049 1.00000
H5 H 0.92951 0.20104 0.82614 1.00000
H6 H 0.42951 0.29896 0.17386 1.00000
H7 H 0.57049 0.79896 0.32614 1.00000
H8 H 0.07049 0.70104 0.67386 1.00000
H9 H 0.82614 0.92951 0.20104 1.00000
H10 H 0.17386 0.42951 0.29896 1.00000
H11 H 0.32614 0.57049 0.79896 1.00000
H12 H 0.67386 0.07049 0.70104 1.00000
H13 H 0.07614 0.95104 0.82049 1.00000
H14 H 0.42386 0.04896 0.32049 1.00000
H15 H 0.57614 0.54896 0.17951 1.00000
H16 H 0.92386 0.45104 0.67951 1.00000
H17 H 0.45104 0.67951 0.92386 1.00000
H18 H 0.54896 0.17951 0.57614 1.00000
H19 H 0.04896 0.32049 0.42386 1.00000
H20 H 0.95104 0.82049 0.07614 1.00000
H21 H 0.17951 0.57614 0.54896 1.00000
H22 H 0.67951 0.92386 0.45104 1.00000
H23 H 0.82049 0.07614 0.95104 1.00000
H24 H 0.32049 0.42386 0.04896 1.00000
N1 N 0.12500 0.69792 0.55208 1.00000
N2 N 0.37500 0.30208 0.05208 1.00000
N3 N 0.87500 0.19792 0.94792 1.00000
N4 N 0.62500 0.80208 0.44792 1.00000
N5 N 0.55208 0.12500 0.69792 1.00000
N6 N 0.05208 0.37500 0.30208 1.00000
N7 N 0.94792 0.87500 0.19792 1.00000
N8 N 0.44792 0.62500 0.80208 1.00000
N9 N 0.69792 0.55208 0.12500 1.00000
N10 N 0.30208 0.05208 0.37500 1.00000
N11 N 0.19792 0.94792 0.87500 1.00000
N12 N 0.80208 0.44792 0.62500 1.00000
