Ca2Nd5Y4
Alexandria ALEXAlex-ID: agm005667906 · 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
A2B4C5_184_spg12
NdY2 Ca Nd
2023-06-21 11:18:13.417983
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005667906).
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 agm005667906
data_agm005667906
_cell_length_a 9.32646
_cell_length_b 9.32647
_cell_length_c 10.63568
_cell_angle_alpha 57.15725
_cell_angle_beta 140.98912
_cell_angle_gamma 137.08496
_cell_volume 395.74752
_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 0.13066 0.20153 0.33219 1.00000
Ca2 Ca 0.86934 0.79847 0.66781 1.00000
Nd1 Nd 0.45031 0.17814 0.09980 1.00000
Nd2 Nd 0.54969 0.82186 0.90020 1.00000
Nd3 Nd 0.50000 0.00000 0.50000 1.00000
Nd4 Nd 0.92166 0.64950 0.09980 1.00000
Nd5 Nd 0.07834 0.35050 0.90020 1.00000
Y1 Y 0.18767 0.41537 0.60303 1.00000
Y2 Y 0.81233 0.58463 0.39697 1.00000
Y3 Y 0.39833 0.75117 0.14949 1.00000
Y4 Y 0.60167 0.24883 0.85051 1.00000
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