Na2MgCdBi2
Alexandria ALEXAlex-ID: agm048479042 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_31_spg72
NaCdBi NaMgBi
2024-11-07 23:13:24.613482
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048479042).
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}
}
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# CIF generated by HEAS from Alexandria entry agm048479042
data_agm048479042
_cell_length_a 9.23394
_cell_length_b 9.23394
_cell_length_c 9.23394
_cell_angle_alpha 137.79019
_cell_angle_beta 137.23150
_cell_angle_gamma 61.65414
_cell_volume 355.06541
_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 0.67137 0.40279 0.73143 1.00000
Na2 Na 0.32863 0.59721 0.26857 1.00000
Na3 Na 0.82863 0.06006 0.23143 1.00000
Na4 Na 0.17137 0.93994 0.76857 1.00000
Mg1 Mg 0.75000 0.50000 0.25000 1.00000
Mg2 Mg 0.25000 0.50000 0.75000 1.00000
Cd1 Cd 0.75000 0.00000 0.75000 1.00000
Cd2 Cd 0.25000 0.00000 0.25000 1.00000
Bi1 Bi 0.62051 0.85777 0.23726 1.00000
Bi2 Bi 0.12051 0.38325 0.26274 1.00000
Bi3 Bi 0.87949 0.61675 0.73726 1.00000
Bi4 Bi 0.37949 0.14223 0.76274 1.00000
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