Cs2NaYSb2
Alexandria ALEXAlex-ID: agm045112737 · 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
Cs2NaSb YSb
2024-12-28 05:40:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045112737).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm045112737
data_agm045112737
_cell_length_a 10.32562
_cell_length_b 10.32562
_cell_length_c 7.64566
_cell_angle_alpha 68.38747
_cell_angle_beta 111.61253
_cell_angle_gamma 136.43867
_cell_volume 515.67767
_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
Cs1 Cs 0.03837 0.39428 0.82288 1.00000
Cs2 Cs 0.96163 0.60572 0.17712 1.00000
Cs3 Cs 0.39428 0.03837 0.67712 1.00000
Cs4 Cs 0.60572 0.96163 0.32288 1.00000
Na1 Na 0.99995 0.99995 0.75000 1.00000
Na2 Na 0.00005 0.00005 0.25000 1.00000
Y1 Y 0.50010 0.50010 0.75000 1.00000
Y2 Y 0.49990 0.49990 0.25000 1.00000
Sb1 Sb 0.63038 0.81791 0.90671 1.00000
Sb2 Sb 0.18209 0.36962 0.40671 1.00000
Sb3 Sb 0.81791 0.63038 0.59329 1.00000
Sb4 Sb 0.36962 0.18209 0.09329 1.00000
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