Pm3MgTc
Alexandria ALEXAlex-ID: agm005802647 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4868_spg14
PmMg Pm PmTc2
2023-07-04 18:02:42.018540
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802647).
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 agm005802647
data_agm005802647
_cell_length_a 6.56335
_cell_length_b 9.43235
_cell_length_c 10.36529
_cell_angle_alpha 114.35865
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 584.56990
_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
Pm1 Pm 0.02791 0.18966 0.30475 1.00000
Pm2 Pm 0.97209 0.81034 0.69525 1.00000
Pm3 Pm 0.52791 0.31034 0.19525 1.00000
Pm4 Pm 0.47209 0.68966 0.80475 1.00000
Pm5 Pm 0.51285 0.31403 0.54076 1.00000
Pm6 Pm 0.48715 0.68597 0.45924 1.00000
Pm7 Pm 0.01285 0.18597 0.95924 1.00000
Pm8 Pm 0.98715 0.81403 0.04076 1.00000
Pm9 Pm 0.00916 0.38020 0.70249 1.00000
Pm10 Pm 0.99084 0.61980 0.29751 1.00000
Pm11 Pm 0.50916 0.11980 0.79751 1.00000
Pm12 Pm 0.49084 0.88020 0.20249 1.00000
Mg1 Mg 0.78179 0.99622 0.48912 1.00000
Mg2 Mg 0.21821 0.00378 0.51088 1.00000
Mg3 Mg 0.28179 0.50378 0.01088 1.00000
Mg4 Mg 0.71821 0.49622 0.98912 1.00000
Tc1 Tc 0.18067 0.50508 0.52650 1.00000
Tc2 Tc 0.81933 0.49492 0.47350 1.00000
Tc3 Tc 0.68067 0.99492 0.97350 1.00000
Tc4 Tc 0.31933 0.00508 0.02650 1.00000
