NaZrSb
Alexandria ALEXAlex-ID: agm005692491 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_168_spg139
Zr5Sb3 Na3Sb ZrSb
2023-06-17 21:29:16.538993
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692491).
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 agm005692491
data_agm005692491
_cell_length_a 3.81646
_cell_length_b 3.81646
_cell_length_c 12.46348
_cell_angle_alpha 98.80693
_cell_angle_beta 98.80696
_cell_angle_gamma 90.00000
_cell_volume 177.22857
_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 0.57460 0.57460 0.14921 1.00000
Na2 Na 0.42540 0.42540 0.85079 1.00000
Zr1 Zr 0.28533 0.28533 0.57066 1.00000
Zr2 Zr 0.71467 0.71467 0.42934 1.00000
Sb1 Sb 0.16083 0.16083 0.32167 1.00000
Sb2 Sb 0.83917 0.83917 0.67833 1.00000
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