Ba8Tl2Pd
Alexandria ALEXAlex-ID: agm003532467 · 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
AB2C8_259_spg8
Ba6Pd Ba2Tl Ba3Pd
2022-03-17 03:52:07.507849
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003532467).
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 agm003532467
data_agm003532467
_cell_length_a 6.01445
_cell_length_b 8.15292
_cell_length_c 11.03176
_cell_angle_alpha 106.10592
_cell_angle_beta 105.81885
_cell_angle_gamma 90.00000
_cell_volume 498.35554
_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 0.40697 0.58355 0.81394 1.00000
Ba2 Ba 0.65501 0.95648 0.31002 1.00000
Ba3 Ba 0.78959 0.69902 0.57919 1.00000
Ba4 Ba 0.97042 0.19915 0.94083 1.00000
Ba5 Ba 0.21041 0.30098 0.42081 1.00000
Ba6 Ba 0.34499 0.04352 0.68998 1.00000
Ba7 Ba 0.59303 0.41645 0.18606 1.00000
Ba8 Ba 0.02958 0.80085 0.05917 1.00000
Tl1 Tl 0.81616 0.28817 0.63233 1.00000
Tl2 Tl 0.18384 0.71183 0.36767 1.00000
Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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