Na5Zn2Sb5
Alexandria ALEXAlex-ID: agm005652181 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_26_spg12
NaZnSb NaSb
2023-06-19 03:59:24.621199
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652181).
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 agm005652181
data_agm005652181
_cell_length_a 4.45703
_cell_length_b 8.34224
_cell_length_c 9.56368
_cell_angle_alpha 83.83210
_cell_angle_beta 76.52514
_cell_angle_gamma 74.50607
_cell_volume 332.84971
_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 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.38757 0.29390 0.93096 1.00000
Na3 Na 0.28259 0.07971 0.35511 1.00000
Na4 Na 0.71741 0.92029 0.64489 1.00000
Na5 Na 0.61243 0.70610 0.06904 1.00000
Zn1 Zn 0.85789 0.51463 0.76960 1.00000
Zn2 Zn 0.14211 0.48537 0.23040 1.00000
Sb1 Sb 0.94838 0.79333 0.30990 1.00000
Sb2 Sb 0.25231 0.68871 0.80667 1.00000
Sb3 Sb 0.74769 0.31129 0.19333 1.00000
Sb4 Sb 0.05162 0.20667 0.69010 1.00000
Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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