Pu2Tc3C2
Alexandria ALEXAlex-ID: agm003310892 · 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
A2B2C3_100_spg12
Pu2Tc2C3 Pu Tc
2022-01-23 05:59:36.387861
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003310892).
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 agm003310892
data_agm003310892
_cell_length_a 3.12608
_cell_length_b 5.23955
_cell_length_c 6.85302
_cell_angle_alpha 117.14315
_cell_angle_beta 90.00000
_cell_angle_gamma 107.35644
_cell_volume 94.10543
_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
Pu1 Pu 0.82066 0.64133 0.14535 1.00000
Pu2 Pu 0.17934 0.35867 0.85465 1.00000
Tc1 Tc 0.50000 0.00000 0.00000 1.00000
Tc2 Tc 0.62814 0.25629 0.45336 1.00000
Tc3 Tc 0.37186 0.74371 0.54664 1.00000
C1 C 0.86400 0.72799 0.74942 1.00000
C2 C 0.13600 0.27201 0.25058 1.00000
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