Ca2(AcNd)5
Alexandria ALEXAlex-ID: agm005654909 · 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
A2B5C5_18_spg12
Ca Ac Nd
2023-06-18 21:06:14.015249
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654909).
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 agm005654909
data_agm005654909
_cell_length_a 5.46583
_cell_length_b 8.48320
_cell_length_c 11.58242
_cell_angle_alpha 72.48665
_cell_angle_beta 76.35214
_cell_angle_gamma 71.20660
_cell_volume 479.06958
_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 0.91679 0.41138 0.75504 1.00000
Ca2 Ca 0.08321 0.58862 0.24496 1.00000
Ac1 Ac 0.83606 0.83128 0.49660 1.00000
Ac2 Ac 0.24883 0.74806 0.75429 1.00000
Ac3 Ac 0.75117 0.25194 0.24571 1.00000
Ac4 Ac 0.16394 0.16872 0.50340 1.00000
Ac5 Ac 0.00000 0.00000 0.00000 1.00000
Nd1 Nd 0.50000 0.50000 0.50000 1.00000
Nd2 Nd 0.33341 0.33024 0.00294 1.00000
Nd3 Nd 0.41450 0.92320 0.24781 1.00000
Nd4 Nd 0.58550 0.07680 0.75219 1.00000
Nd5 Nd 0.66659 0.66976 0.99706 1.00000
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