CeTh4Sc7
Alexandria ALEXAlex-ID: agm003668064 · 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
AB4C7_85_spg12
CeTh3 Th Sc
2022-04-20 15:16:51.635421
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003668064).
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 agm003668064
data_agm003668064
_cell_length_a 5.52694
_cell_length_b 11.17143
_cell_length_c 6.32743
_cell_angle_alpha 85.47497
_cell_angle_beta 64.10366
_cell_angle_gamma 75.67810
_cell_volume 340.33667
_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
Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.62660 0.22799 0.51881 1.00000
Th2 Th 0.37340 0.77201 0.48119 1.00000
Th3 Th 0.70468 0.70401 0.88663 1.00000
Th4 Th 0.29532 0.29599 0.11337 1.00000
Sc1 Sc 0.79601 0.91669 0.49129 1.00000
Sc2 Sc 0.20399 0.08331 0.50871 1.00000
Sc3 Sc 0.03988 0.62732 0.29293 1.00000
Sc4 Sc 0.96012 0.37268 0.70707 1.00000
Sc5 Sc 0.35840 0.51309 0.77011 1.00000
Sc6 Sc 0.50000 0.00000 0.00000 1.00000
Sc7 Sc 0.64160 0.48691 0.22989 1.00000
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