Ba11TlPd2
Alexandria ALEXAlex-ID: agm005744892 · 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
AB2C11_23_spg72
Ba6Pd Ba2Tl Ba3Pd
2023-07-02 12:10:47.141545
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005744892).
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 agm005744892
data_agm005744892
_cell_length_a 12.84098
_cell_length_b 12.99282
_cell_length_c 12.99282
_cell_angle_alpha 74.07079
_cell_angle_beta 60.38583
_cell_angle_gamma 60.38583
_cell_volume 1637.07571
_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 0.65010 0.67973 0.57720 1.00000
Ba2 Ba 0.34990 0.32027 0.42280 1.00000
Ba3 Ba 0.09297 0.57720 0.67973 1.00000
Ba4 Ba 0.84990 0.92280 0.82027 1.00000
Ba5 Ba 0.90703 0.42280 0.32027 1.00000
Ba6 Ba 0.15010 0.07720 0.17973 1.00000
Ba7 Ba 0.40703 0.82027 0.92280 1.00000
Ba8 Ba 0.59297 0.17973 0.07720 1.00000
Ba9 Ba 0.50000 0.50000 0.50000 1.00000
Ba10 Ba 0.00000 0.00000 0.00000 1.00000
Ba11 Ba 0.86519 0.77788 0.22212 1.00000
Ba12 Ba 0.13481 0.22212 0.77788 1.00000
Ba13 Ba 0.63481 0.27788 0.72212 1.00000
Ba14 Ba 0.36519 0.72212 0.27788 1.00000
Ba15 Ba 0.45311 0.94873 0.36621 1.00000
Ba16 Ba 0.54689 0.05127 0.63379 1.00000
Ba17 Ba 0.23195 0.36621 0.94873 1.00000
Ba18 Ba 0.04689 0.13379 0.55127 1.00000
Ba19 Ba 0.76805 0.63379 0.05127 1.00000
Ba20 Ba 0.95311 0.86621 0.44873 1.00000
Ba21 Ba 0.26805 0.55127 0.13379 1.00000
Ba22 Ba 0.73195 0.44873 0.86621 1.00000
Tl1 Tl 0.75000 0.75000 0.75000 1.00000
Tl2 Tl 0.25000 0.25000 0.25000 1.00000
Pd1 Pd 0.64895 0.67001 0.32999 1.00000
Pd2 Pd 0.35105 0.32999 0.67001 1.00000
Pd3 Pd 0.85105 0.17001 0.82999 1.00000
Pd4 Pd 0.14895 0.82999 0.17001 1.00000
