Er4CI6N
Alexandria ALEXAlex-ID: agm022014832 · 空间群: P4_2/mnm (#136)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D6_19_spg136
Er4CI6N
2025-01-29 23:25:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022014832).
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 agm022014832
data_agm022014832
_cell_length_a 13.96704
_cell_length_b 13.96704
_cell_length_c 9.10772
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1776.71753
_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 0.41496 0.58504 0.00000 1.00000
Er2 Er 0.58504 0.41496 0.00000 1.00000
Er3 Er 0.08504 0.08504 0.50000 1.00000
Er4 Er 0.91496 0.91496 0.50000 1.00000
Er5 Er 0.85260 0.85260 0.00000 1.00000
Er6 Er 0.14740 0.14740 0.00000 1.00000
Er7 Er 0.35260 0.64740 0.50000 1.00000
Er8 Er 0.64740 0.35260 0.50000 1.00000
Er9 Er 0.58323 0.58323 0.69165 1.00000
Er10 Er 0.41676 0.41676 0.30835 1.00000
Er11 Er 0.41676 0.41676 0.69165 1.00000
Er12 Er 0.08324 0.91677 0.19165 1.00000
Er13 Er 0.08324 0.91677 0.80835 1.00000
Er14 Er 0.58323 0.58323 0.30835 1.00000
Er15 Er 0.91677 0.08324 0.80835 1.00000
Er16 Er 0.91677 0.08324 0.19165 1.00000
C1 C 0.96351 0.96351 0.00000 1.00000
C2 C 0.03649 0.03649 0.00000 1.00000
C3 C 0.46351 0.53649 0.50000 1.00000
C4 C 0.53649 0.46351 0.50000 1.00000
I1 I 0.20978 0.79022 0.00000 1.00000
I2 I 0.79022 0.20978 0.00000 1.00000
I3 I 0.29022 0.29022 0.50000 1.00000
I4 I 0.70978 0.70978 0.50000 1.00000
I5 I 0.67873 0.67873 0.00000 1.00000
I6 I 0.32127 0.32127 0.00000 1.00000
I7 I 0.17873 0.82127 0.50000 1.00000
I8 I 0.82127 0.17873 0.50000 1.00000
I9 I 0.74363 0.95033 0.74613 1.00000
I10 I 0.25637 0.04967 0.25387 1.00000
I11 I 0.25637 0.04967 0.74613 1.00000
I12 I 0.45033 0.75637 0.24613 1.00000
I13 I 0.24363 0.54967 0.75387 1.00000
I14 I 0.74363 0.95033 0.25387 1.00000
I15 I 0.54967 0.24363 0.75387 1.00000
I16 I 0.75637 0.45033 0.24613 1.00000
I17 I 0.54967 0.24363 0.24613 1.00000
I18 I 0.75637 0.45033 0.75387 1.00000
I19 I 0.45033 0.75637 0.75387 1.00000
I20 I 0.24363 0.54967 0.24613 1.00000
I21 I 0.95033 0.74363 0.25387 1.00000
I22 I 0.04967 0.25637 0.74613 1.00000
I23 I 0.04967 0.25637 0.25387 1.00000
I24 I 0.95033 0.74363 0.74613 1.00000
N1 N 0.00000 0.00000 0.65242 1.00000
N2 N 0.00000 0.00000 0.34758 1.00000
N3 N 0.50000 0.50000 0.15242 1.00000
N4 N 0.50000 0.50000 0.84758 1.00000
