HfThSc2
Alexandria ALEXAlex-ID: agm005646912 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_798_spg63
Sc Th Hf2Sc
2023-07-14 17:32:04.588030
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646912).
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 agm005646912
data_agm005646912
_cell_length_a 3.32502
_cell_length_b 10.68056
_cell_length_c 6.36346
_cell_angle_alpha 94.66014
_cell_angle_beta 105.14232
_cell_angle_gamma 71.87161
_cell_volume 207.31141
_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
Hf1 Hf 0.75211 0.30246 0.29183 1.00000
Hf2 Hf 0.76073 0.80246 0.31051 1.00000
Th1 Th 0.49116 0.30248 0.77064 1.00000
Th2 Th 0.02175 0.80242 0.83169 1.00000
Sc1 Sc 0.13421 0.03675 0.52621 1.00000
Sc2 Sc 0.37860 0.06816 0.07614 1.00000
Sc3 Sc 0.90997 0.53676 0.07615 1.00000
Sc4 Sc 0.60285 0.56818 0.52619 1.00000
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