BaTc3P2
Alexandria ALEXAlex-ID: agm005809249 · 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
AB2C3_6_spg12
Ba(TcP)2 Tc
2023-08-24 07:48:24.048336
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809249).
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 agm005809249
data_agm005809249
_cell_length_a 4.13095
_cell_length_b 7.75720
_cell_length_c 8.31761
_cell_angle_alpha 114.57061
_cell_angle_beta 90.00000
_cell_angle_gamma 105.44216
_cell_volume 231.77767
_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 0.86003 0.72006 0.94376 1.00000
Ba2 Ba 0.13997 0.27994 0.05624 1.00000
Tc1 Tc 0.29631 0.59262 0.53476 1.00000
Tc2 Tc 0.95032 0.90064 0.59696 1.00000
Tc3 Tc 0.58601 0.17202 0.64326 1.00000
Tc4 Tc 0.41399 0.82798 0.35674 1.00000
Tc5 Tc 0.04968 0.09936 0.40304 1.00000
Tc6 Tc 0.70369 0.40738 0.46524 1.00000
P1 P 0.46859 0.93718 0.76477 1.00000
P2 P 0.53141 0.06282 0.23523 1.00000
P3 P 0.81807 0.63614 0.31199 1.00000
P4 P 0.18193 0.36386 0.68801 1.00000
获取直接链接