Dy2CI3
Alexandria ALEXAlex-ID: agm005273901 · 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
AB2C3_322_spg14
Dy2CI3
2023-04-28 14:12:11.419593
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273901).
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 agm005273901
data_agm005273901
_cell_length_a 14.01676
_cell_length_b 8.47857
_cell_length_c 16.81126
_cell_angle_alpha 60.09381
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1731.85127
_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
Dy1 Dy 0.59430 0.13887 0.57614 1.00000
Dy2 Dy 0.41185 0.28249 0.42915 1.00000
Dy3 Dy 0.09430 0.86113 0.92386 1.00000
Dy4 Dy 0.91185 0.71751 0.07085 1.00000
Dy5 Dy 0.40570 0.86113 0.42386 1.00000
Dy6 Dy 0.58815 0.71751 0.57085 1.00000
Dy7 Dy 0.90570 0.13887 0.07614 1.00000
Dy8 Dy 0.08815 0.28249 0.92915 1.00000
Dy9 Dy 0.60506 0.61908 0.37914 1.00000
Dy10 Dy 0.39494 0.38092 0.62086 1.00000
Dy11 Dy 0.10506 0.38092 0.12086 1.00000
Dy12 Dy 0.89494 0.61908 0.87914 1.00000
Dy13 Dy 0.36551 0.84731 0.65431 1.00000
Dy14 Dy 0.63449 0.15269 0.34569 1.00000
Dy15 Dy 0.86551 0.15269 0.84569 1.00000
Dy16 Dy 0.13449 0.84731 0.15431 1.00000
C1 C 0.46760 0.96327 0.53718 1.00000
C2 C 0.53240 0.03673 0.46282 1.00000
C3 C 0.96760 0.03673 0.96282 1.00000
C4 C 0.03240 0.96327 0.03718 1.00000
C5 C 0.51751 0.41138 0.51405 1.00000
C6 C 0.01751 0.58862 0.98595 1.00000
C7 C 0.48249 0.58862 0.48595 1.00000
C8 C 0.98249 0.41138 0.01405 1.00000
I1 I 0.76113 0.32013 0.43290 1.00000
I2 I 0.24118 0.19413 0.56532 1.00000
I3 I 0.26113 0.67987 0.06710 1.00000
I4 I 0.74118 0.80587 0.93468 1.00000
I5 I 0.23887 0.67987 0.56710 1.00000
I6 I 0.75882 0.80587 0.43468 1.00000
I7 I 0.73887 0.32013 0.93290 1.00000
I8 I 0.25882 0.19413 0.06532 1.00000
I9 I 0.71836 0.32756 0.67415 1.00000
I10 I 0.28164 0.67244 0.32585 1.00000
I11 I 0.21836 0.67244 0.82585 1.00000
I12 I 0.78164 0.32756 0.17415 1.00000
I13 I 0.47682 0.99723 0.75940 1.00000
I14 I 0.52039 0.51111 0.24369 1.00000
I15 I 0.97682 0.00277 0.74060 1.00000
I16 I 0.02039 0.48889 0.25631 1.00000
I17 I 0.52318 0.00277 0.24060 1.00000
I18 I 0.47961 0.48889 0.75631 1.00000
I19 I 0.02318 0.99723 0.25940 1.00000
I20 I 0.97961 0.51111 0.74369 1.00000
I21 I 0.73145 0.81082 0.68290 1.00000
I22 I 0.26855 0.18918 0.31710 1.00000
I23 I 0.23145 0.18918 0.81710 1.00000
I24 I 0.76855 0.81082 0.18290 1.00000
