Pu2ZrSc6
Alexandria ALEXAlex-ID: agm005651367 · 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
AB2C6_680_spg12
ZrSc2 Pu Sc
2023-07-09 12:16:52.059259
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651367).
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
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# CIF generated by HEAS from Alexandria entry agm005651367
data_agm005651367
_cell_length_a 5.13235
_cell_length_b 6.04459
_cell_length_c 8.15819
_cell_angle_alpha 82.81506
_cell_angle_beta 71.66621
_cell_angle_gamma 64.87837
_cell_volume 217.50863
_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 0.33234 0.52824 0.80708 1.00000
Pu2 Pu 0.66766 0.47176 0.19292 1.00000
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Sc1 Sc 0.67017 0.80180 0.85786 1.00000
Sc2 Sc 0.32983 0.19820 0.14214 1.00000
Sc3 Sc 0.99207 0.84224 0.17362 1.00000
Sc4 Sc 0.33530 0.85978 0.46963 1.00000
Sc5 Sc 0.00793 0.15776 0.82638 1.00000
Sc6 Sc 0.66470 0.14022 0.53037 1.00000
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