Dy2Th6Sc
Alexandria ALEXAlex-ID: agm005772330 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1438_spg15
DyTh3 Sc
2023-07-09 12:34:09.880057
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772330).
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 agm005772330
data_agm005772330
_cell_length_a 6.47456
_cell_length_b 9.64489
_cell_length_c 9.64489
_cell_angle_alpha 75.65778
_cell_angle_beta 83.93783
_cell_angle_gamma 83.93783
_cell_volume 578.27883
_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
Dy1 Dy 0.12707 0.72459 0.65930 1.00000
Dy2 Dy 0.37293 0.34070 0.27541 1.00000
Dy3 Dy 0.87293 0.27541 0.34070 1.00000
Dy4 Dy 0.62707 0.65930 0.72459 1.00000
Th1 Th 0.49320 0.66316 0.37576 1.00000
Th2 Th 0.00680 0.62424 0.33684 1.00000
Th3 Th 0.50680 0.33684 0.62424 1.00000
Th4 Th 0.99320 0.37576 0.66316 1.00000
Th5 Th 0.73730 0.93763 0.43711 1.00000
Th6 Th 0.76270 0.56289 0.06237 1.00000
Th7 Th 0.26270 0.06237 0.56289 1.00000
Th8 Th 0.23730 0.43711 0.93763 1.00000
Th9 Th 0.28086 0.76716 0.00589 1.00000
Th10 Th 0.21914 0.99411 0.23284 1.00000
Th11 Th 0.71914 0.23284 0.99411 1.00000
Th12 Th 0.78086 0.00589 0.76716 1.00000
Sc1 Sc 0.25000 0.11425 0.88575 1.00000
Sc2 Sc 0.75000 0.88575 0.11425 1.00000
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