Ba2Te3Pb
Alexandria ALEXAlex-ID: agm035296231 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
TePb BaTe
2025-04-15 10:32:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035296231).
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 agm035296231
data_agm035296231
_cell_length_a 16.23547
_cell_length_b 15.47902
_cell_length_c 8.47211
_cell_angle_alpha 79.50232
_cell_angle_beta 69.62758
_cell_angle_gamma 30.87010
_cell_volume 993.55477
_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 0.99960 0.99960 0.50040 1.00000
Ba2 Ba 0.41738 0.41738 0.58262 1.00000
Ba3 Ba 0.83262 0.83262 0.66738 1.00000
Ba4 Ba 0.25040 0.25040 0.74960 1.00000
Ba5 Ba 0.74960 0.74960 0.25040 1.00000
Ba6 Ba 0.66738 0.66738 0.83262 1.00000
Ba7 Ba 0.58262 0.58262 0.41738 1.00000
Ba8 Ba 0.50040 0.50040 0.99960 1.00000
Te1 Te 0.66388 0.16415 0.84859 1.00000
Te2 Te 0.16415 0.66388 0.32337 1.00000
Te3 Te 0.58612 0.08585 0.40141 1.00000
Te4 Te 0.08585 0.58612 0.92663 1.00000
Te5 Te 0.48677 0.01323 0.01323 1.00000
Te6 Te 0.01323 0.48677 0.48677 1.00000
Te7 Te 0.92663 0.40141 0.08585 1.00000
Te8 Te 0.40141 0.92663 0.58612 1.00000
Te9 Te 0.32337 0.84859 0.16415 1.00000
Te10 Te 0.84859 0.32337 0.66388 1.00000
Te11 Te 0.76323 0.23677 0.23677 1.00000
Te12 Te 0.23677 0.76323 0.76323 1.00000
Pb1 Pb 0.91636 0.91636 0.08364 1.00000
Pb2 Pb 0.33364 0.33364 0.16636 1.00000
Pb3 Pb 0.16636 0.16636 0.33364 1.00000
Pb4 Pb 0.08364 0.08364 0.91636 1.00000
