NaSb6Ir
Alexandria ALEXAlex-ID: agm005803141 · 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
ABC6_865_spg12
Sb3Ir NaSb Sb
2023-07-25 00:16:16.677441
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803141).
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 agm005803141
data_agm005803141
_cell_length_a 8.18814
_cell_length_b 8.18814
_cell_length_c 9.01599
_cell_angle_alpha 109.49215
_cell_angle_beta 104.75994
_cell_angle_gamma 110.61325
_cell_volume 483.56669
_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 0.50000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.00000 1.00000
Sb1 Sb 0.13569 0.60965 0.74534 1.00000
Sb2 Sb 0.86431 0.39035 0.25466 1.00000
Sb3 Sb 0.85680 0.67886 0.53566 1.00000
Sb4 Sb 0.14320 0.32114 0.46434 1.00000
Sb5 Sb 0.80506 0.16347 0.63279 1.00000
Sb6 Sb 0.19494 0.83653 0.36721 1.00000
Sb7 Sb 0.46931 0.82773 0.63279 1.00000
Sb8 Sb 0.53069 0.17227 0.36721 1.00000
Sb9 Sb 0.69246 0.80317 0.18938 1.00000
Sb10 Sb 0.30754 0.19683 0.81062 1.00000
Sb11 Sb 0.61379 0.50308 0.81062 1.00000
Sb12 Sb 0.38621 0.49692 0.18938 1.00000
Ir1 Ir 0.00000 0.00000 0.50000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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