ThSc3U
Alexandria ALEXAlex-ID: agm013239782 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_404_spg2
Th Sc U
2024-06-01 15:20:10.045614
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013239782).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm013239782
data_agm013239782
_cell_length_a 5.88798
_cell_length_b 5.82774
_cell_length_c 8.44300
_cell_angle_alpha 74.87038
_cell_angle_beta 74.60000
_cell_angle_gamma 66.84764
_cell_volume 252.77442
_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
Th1 Th 0.74599 0.13740 0.69380 1.00000
Th2 Th 0.25401 0.86260 0.30620 1.00000
Sc1 Sc 0.25048 0.65499 0.73062 1.00000
Sc2 Sc 0.26251 0.26962 0.51848 1.00000
Sc3 Sc 0.74221 0.55641 0.88745 1.00000
Sc4 Sc 0.25779 0.44359 0.11255 1.00000
Sc5 Sc 0.73749 0.73038 0.48152 1.00000
Sc6 Sc 0.74952 0.34501 0.26938 1.00000
U1 U 0.80964 0.94797 0.06161 1.00000
U2 U 0.19036 0.05203 0.93839 1.00000
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