Nd2ErSc6
Alexandria ALEXAlex-ID: agm003497017 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_735_spg191
Nd NdEr2 Sc
2022-04-25 14:46:39.983830
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003497017).
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 agm003497017
data_agm003497017
_cell_length_a 3.30064
_cell_length_b 9.27933
_cell_length_c 9.27933
_cell_angle_alpha 59.99976
_cell_angle_beta 89.91621
_cell_angle_gamma 89.91621
_cell_volume 246.12720
_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
Nd1 Nd 0.00002 0.33336 0.33336 1.00000
Nd2 Nd 0.00001 0.66669 0.66669 1.00000
Er1 Er 0.99997 0.99995 0.99995 1.00000
Sc1 Sc 0.49943 0.99997 0.33061 1.00000
Sc2 Sc 0.50058 0.00001 0.66945 1.00000
Sc3 Sc 0.50058 0.66945 0.00001 1.00000
Sc4 Sc 0.50000 0.33057 0.66940 1.00000
Sc5 Sc 0.50000 0.66940 0.33057 1.00000
Sc6 Sc 0.49943 0.33061 0.99997 1.00000
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