Zr3PaTc4
Alexandria ALEXAlex-ID: agm077756583 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_88_spg166
Zr3PaTc4
2025-01-10 10:19:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077756583).
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 agm077756583
data_agm077756583
_cell_length_a 8.08607
_cell_length_b 8.08607
_cell_length_c 8.08607
_cell_angle_alpha 33.91923
_cell_angle_beta 33.91923
_cell_angle_gamma 33.91923
_cell_volume 146.73037
_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
Zr1 Zr 0.24589 0.24589 0.24589 1.00000
Zr2 Zr 0.75411 0.75411 0.75411 1.00000
Zr3 Zr 0.50000 0.50000 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.12233 0.12233 0.12233 1.00000
Tc2 Tc 0.87767 0.87767 0.87767 1.00000
Tc3 Tc 0.37281 0.37281 0.37281 1.00000
Tc4 Tc 0.62719 0.62719 0.62719 1.00000
