Na(Cd5Ga)2
Alexandria ALEXAlex-ID: agm003385961 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C10_0_spg69
Na2Cd11 Cd NaGa4
2022-02-12 11:46:04.348982
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003385961).
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 agm003385961
data_agm003385961
_cell_length_a 5.68763
_cell_length_b 7.96103
_cell_length_c 7.65483
_cell_angle_alpha 82.37389
_cell_angle_beta 68.19148
_cell_angle_gamma 69.07063
_cell_volume 300.56782
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.35317 0.64290 0.65076 1.00000
Cd2 Cd 0.64683 0.35710 0.34924 1.00000
Cd3 Cd 0.99607 0.35710 0.65076 1.00000
Cd4 Cd 0.00393 0.64290 0.34924 1.00000
Cd5 Cd 0.00000 0.00000 0.50000 1.00000
Cd6 Cd 0.50000 0.00000 0.50000 1.00000
Cd7 Cd 0.28926 0.21423 0.20725 1.00000
Cd8 Cd 0.71074 0.78577 0.79275 1.00000
Cd9 Cd 0.50349 0.78577 0.20725 1.00000
Cd10 Cd 0.49651 0.21423 0.79275 1.00000
Ga1 Ga 0.00000 0.50000 0.00000 1.00000
Ga2 Ga 0.50000 0.50000 0.00000 1.00000
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