BaTl2Pd
Alexandria ALEXAlex-ID: agm005683218 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_547_spg62
BaTl2Pd
2023-07-13 08:23:24.694424
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683218).
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 agm005683218
data_agm005683218
_cell_length_a 6.19676
_cell_length_b 8.49036
_cell_length_c 17.45200
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 918.19686
_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 0.46783 0.25000 0.14080 1.00000
Ba2 Ba 0.96783 0.75000 0.35920 1.00000
Ba3 Ba 0.53217 0.75000 0.85920 1.00000
Ba4 Ba 0.03217 0.25000 0.64080 1.00000
Ba5 Ba 0.76356 0.25000 0.39589 1.00000
Ba6 Ba 0.26356 0.75000 0.10411 1.00000
Ba7 Ba 0.23644 0.75000 0.60411 1.00000
Ba8 Ba 0.73644 0.25000 0.89589 1.00000
Tl1 Tl 0.97228 0.05325 0.21300 1.00000
Tl2 Tl 0.47228 0.94676 0.28700 1.00000
Tl3 Tl 0.02772 0.55324 0.78700 1.00000
Tl4 Tl 0.52772 0.44676 0.71300 1.00000
Tl5 Tl 0.02772 0.94676 0.78700 1.00000
Tl6 Tl 0.52772 0.05325 0.71300 1.00000
Tl7 Tl 0.97228 0.44676 0.21300 1.00000
Tl8 Tl 0.47228 0.55324 0.28700 1.00000
Tl9 Tl 0.76640 0.55464 0.03943 1.00000
Tl10 Tl 0.26640 0.44536 0.46057 1.00000
Tl11 Tl 0.23360 0.05464 0.96057 1.00000
Tl12 Tl 0.73360 0.94536 0.53943 1.00000
Tl13 Tl 0.23360 0.44536 0.96057 1.00000
Tl14 Tl 0.73360 0.55464 0.53943 1.00000
Tl15 Tl 0.76640 0.94536 0.03943 1.00000
Tl16 Tl 0.26640 0.05464 0.46057 1.00000
Pd1 Pd 0.24839 0.25000 0.32122 1.00000
Pd2 Pd 0.74839 0.75000 0.17878 1.00000
Pd3 Pd 0.75161 0.75000 0.67878 1.00000
Pd4 Pd 0.25161 0.25000 0.82122 1.00000
Pd5 Pd 0.98521 0.25000 0.07216 1.00000
Pd6 Pd 0.48521 0.75000 0.42784 1.00000
Pd7 Pd 0.01479 0.75000 0.92784 1.00000
Pd8 Pd 0.51479 0.25000 0.57216 1.00000
