Nd8Ga6S
Alexandria ALEXAlex-ID: agm071682802 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_38_spg148
Nd5Ga3 Nd4GaS3 NdGa
2024-10-11 19:38:03.375055
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071682802).
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 agm071682802
data_agm071682802
_cell_length_a 7.86094
_cell_length_b 7.86094
_cell_length_c 7.86094
_cell_angle_alpha 72.75144
_cell_angle_beta 72.75144
_cell_angle_gamma 72.75144
_cell_volume 431.30953
_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 0.68485 0.68485 0.68485 1.00000
Nd2 Nd 0.31515 0.31515 0.31515 1.00000
Nd3 Nd 0.15837 0.66196 0.89178 1.00000
Nd4 Nd 0.66196 0.89178 0.15837 1.00000
Nd5 Nd 0.89178 0.15837 0.66196 1.00000
Nd6 Nd 0.84163 0.33804 0.10822 1.00000
Nd7 Nd 0.33804 0.10822 0.84163 1.00000
Nd8 Nd 0.10822 0.84163 0.33804 1.00000
Ga1 Ga 0.92715 0.53374 0.34609 1.00000
Ga2 Ga 0.53374 0.34609 0.92715 1.00000
Ga3 Ga 0.34609 0.92715 0.53374 1.00000
Ga4 Ga 0.07285 0.46626 0.65391 1.00000
Ga5 Ga 0.46626 0.65391 0.07285 1.00000
Ga6 Ga 0.65391 0.07285 0.46626 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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