CaY3Ni2
Alexandria ALEXAlex-ID: agm020719267 · 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
AB2C3_993_spg12
Y3Ni2 Ca
2025-04-13 13:52:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020719267).
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 agm020719267
data_agm020719267
_cell_length_a 8.36231
_cell_length_b 8.36231
_cell_length_c 11.64814
_cell_angle_alpha 57.86347
_cell_angle_beta 122.13653
_cell_angle_gamma 152.95187
_cell_volume 310.04774
_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 0.84885 0.15115 0.75792 1.00000
Ca2 Ca 0.15115 0.84885 0.24208 1.00000
Y1 Y 0.15769 0.84231 0.74430 1.00000
Y2 Y 0.84231 0.15769 0.25570 1.00000
Y3 Y 0.41869 0.58131 0.55916 1.00000
Y4 Y 0.58131 0.41869 0.44084 1.00000
Y5 Y 0.58793 0.41207 0.93605 1.00000
Y6 Y 0.41207 0.58793 0.06395 1.00000
Ni1 Ni 0.22863 0.77137 0.54142 1.00000
Ni2 Ni 0.77137 0.22863 0.45858 1.00000
Ni3 Ni 0.76800 0.23200 0.95298 1.00000
Ni4 Ni 0.23200 0.76800 0.04702 1.00000
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