Ho2Th5Sc12
Alexandria ALEXAlex-ID: agm003371256 · 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
A2B5C12_57_spg12
HoTh Th Sc
2022-02-07 15:28:46.391749
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003371256).
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 agm003371256
data_agm003371256
_cell_length_a 6.35101
_cell_length_b 10.06632
_cell_length_c 10.22487
_cell_angle_alpha 112.07564
_cell_angle_beta 90.00000
_cell_angle_gamma 108.38850
_cell_volume 569.58741
_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
Ho1 Ho 0.74935 0.00000 0.00000 1.00000
Ho2 Ho 0.25065 1.00000 1.00000 1.00000
Th1 Th 0.35637 0.71275 0.72102 1.00000
Th2 Th 0.38583 0.77166 0.21040 1.00000
Th3 Th 0.00000 0.00000 0.50000 1.00000
Th4 Th 0.61417 0.22834 0.78960 1.00000
Th5 Th 0.64363 0.28725 0.27898 1.00000
Sc1 Sc 0.13003 0.26007 0.29789 1.00000
Sc2 Sc 0.03981 0.60089 0.91864 1.00000
Sc3 Sc 0.56108 0.60089 0.91864 1.00000
Sc4 Sc 0.05649 0.60720 0.40698 1.00000
Sc5 Sc 0.55071 0.60720 0.40698 1.00000
Sc6 Sc 0.45134 0.90268 0.57120 1.00000
Sc7 Sc 0.54866 0.09732 0.42880 1.00000
Sc8 Sc 0.94351 0.39280 0.59302 1.00000
Sc9 Sc 0.44929 0.39280 0.59302 1.00000
Sc10 Sc 0.96019 0.39911 0.08136 1.00000
Sc11 Sc 0.43892 0.39911 0.08136 1.00000
Sc12 Sc 0.86997 0.73993 0.70211 1.00000
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