Ba8Li13AlSb12
Alexandria ALEXAlex-ID: agm009021853 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB8C12D13_0_spg8
Ba7Al4Sb9 Ba3(LiSb)4 Ba(Li2Sb)2 AlSb
2025-01-15 01:59:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009021853).
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 agm009021853
data_agm009021853
_cell_length_a 9.47966
_cell_length_b 9.47966
_cell_length_c 21.27226
_cell_angle_alpha 83.21800
_cell_angle_beta 96.78200
_cell_angle_gamma 149.61171
_cell_volume 959.73514
_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
Ba1 Ba 0.11724 0.88276 0.03959 1.00000
Ba2 Ba 0.61402 0.38598 0.54661 1.00000
Ba3 Ba 0.38570 0.61430 0.45992 1.00000
Ba4 Ba 0.88541 0.11459 0.95590 1.00000
Ba5 Ba 0.56553 0.43447 0.33063 1.00000
Ba6 Ba 0.06904 0.93096 0.82762 1.00000
Ba7 Ba 0.92994 0.07006 0.16858 1.00000
Ba8 Ba 0.43017 0.56983 0.67327 1.00000
Li1 Li 0.88804 0.11196 0.34132 1.00000
Li2 Li 0.38553 0.61447 0.84209 1.00000
Li3 Li 0.61642 0.38358 0.15806 1.00000
Li4 Li 0.11952 0.88048 0.66068 1.00000
Li5 Li 0.18593 0.81407 0.45411 1.00000
Li6 Li 0.69119 0.30881 0.95377 1.00000
Li7 Li 0.31027 0.68973 0.04475 1.00000
Li8 Li 0.81223 0.18777 0.55045 1.00000
Li9 Li 0.75211 0.24789 0.24140 1.00000
Li10 Li 0.25109 0.74891 0.75743 1.00000
Li11 Li 0.74079 0.25921 0.82777 1.00000
Li12 Li 0.25867 0.74133 0.16904 1.00000
Li13 Li 0.75837 0.24163 0.67453 1.00000
Al1 Al 0.24079 0.75921 0.32545 1.00000
Sb1 Sb 0.74867 0.25133 0.39877 1.00000
Sb2 Sb 0.24946 0.75054 0.90876 1.00000
Sb3 Sb 0.75069 0.24931 0.09465 1.00000
Sb4 Sb 0.25090 0.74910 0.58642 1.00000
Sb5 Sb 0.02248 0.97752 0.43767 1.00000
Sb6 Sb 0.52405 0.47595 0.93854 1.00000
Sb7 Sb 0.47879 0.52121 0.06406 1.00000
Sb8 Sb 0.97651 0.02349 0.56278 1.00000
Sb9 Sb 0.37098 0.62902 0.27398 1.00000
Sb10 Sb 0.87526 0.12474 0.77391 1.00000
Sb11 Sb 0.12577 0.87423 0.23080 1.00000
Sb12 Sb 0.62453 0.37547 0.72674 1.00000
