Ba(Nd3Ge4)2
Alexandria ALEXAlex-ID: agm072945558 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_439_spg2
Nd3Ge5 NdGe BaGe
2024-10-06 07:45:42.814928
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072945558).
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
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# CIF generated by HEAS from Alexandria entry agm072945558
data_agm072945558
_cell_length_a 6.04193
_cell_length_b 7.68428
_cell_length_c 9.37043
_cell_angle_alpha 86.87142
_cell_angle_beta 87.71262
_cell_angle_gamma 67.29180
_cell_volume 400.64338
_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
Ba1 Ba 0.50000 0.00000 0.00000 1.00000
Nd1 Nd 0.14615 0.19097 0.44263 1.00000
Nd2 Nd 0.44371 0.63666 0.33923 1.00000
Nd3 Nd 0.15376 0.67806 0.94249 1.00000
Nd4 Nd 0.85385 0.80903 0.55737 1.00000
Nd5 Nd 0.55629 0.36334 0.66077 1.00000
Nd6 Nd 0.84624 0.32194 0.05751 1.00000
Ge1 Ge 0.06416 0.37695 0.73755 1.00000
Ge2 Ge 0.93584 0.62305 0.26245 1.00000
Ge3 Ge 0.68792 0.63163 0.83154 1.00000
Ge4 Ge 0.98999 0.05662 0.77661 1.00000
Ge5 Ge 0.64590 0.19273 0.36558 1.00000
Ge6 Ge 0.31208 0.36837 0.16846 1.00000
Ge7 Ge 0.01001 0.94338 0.22339 1.00000
Ge8 Ge 0.35410 0.80727 0.63442 1.00000
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