Pm6CuTc2
Alexandria ALEXAlex-ID: agm005802136 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_730_spg71
PmCu Pm PmTc2
2023-07-07 00:42:54.997686
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802136).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005802136
data_agm005802136
_cell_length_a 8.62764
_cell_length_b 8.62764
_cell_length_c 8.62764
_cell_angle_alpha 106.89909
_cell_angle_beta 111.25067
_cell_angle_gamma 110.29563
_cell_volume 493.59291
_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 0.52748 0.71549 0.81199 1.00000
Pm2 Pm 0.47252 0.28451 0.18801 1.00000
Pm3 Pm 0.09650 0.28451 0.81199 1.00000
Pm4 Pm 0.90350 0.71549 0.18801 1.00000
Pm5 Pm 0.79863 0.77789 0.57652 1.00000
Pm6 Pm 0.20137 0.22211 0.42348 1.00000
Pm7 Pm 0.20137 0.77789 0.97926 1.00000
Pm8 Pm 0.79863 0.22211 0.02074 1.00000
Pm9 Pm 0.70967 0.39378 0.68411 1.00000
Pm10 Pm 0.29033 0.60622 0.31589 1.00000
Pm11 Pm 0.29033 0.97444 0.68411 1.00000
Pm12 Pm 0.70967 0.02556 0.31589 1.00000
Cu1 Cu 0.00000 0.50000 0.50000 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.50000 0.38462 0.88462 1.00000
Tc2 Tc 0.50000 0.61538 0.11538 1.00000
Tc3 Tc 0.62552 0.00000 0.62552 1.00000
Tc4 Tc 0.37448 1.00000 0.37448 1.00000
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