DyU5Se12
Alexandria ALEXAlex-ID: agm065978087 · 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
AB5C12_2_spg12
Dy(USe3)2 USe2
2024-12-23 14:19:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065978087).
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 agm065978087
data_agm065978087
_cell_length_a 7.17132
_cell_length_b 7.17132
_cell_length_c 13.64169
_cell_angle_alpha 85.05701
_cell_angle_beta 94.94299
_cell_angle_gamma 59.99169
_cell_volume 598.42940
_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 0.00000 0.00000 0.50000 1.00000
U1 U 0.50000 0.50000 0.00000 1.00000
U2 U 0.16662 0.16662 0.00000 1.00000
U3 U 0.83338 0.83338 0.00000 1.00000
U4 U 0.66668 0.66668 0.50000 1.00000
U5 U 0.33332 0.33332 0.50000 1.00000
Se1 Se 0.12962 0.87038 0.88698 1.00000
Se2 Se 0.87038 0.12962 0.11302 1.00000
Se3 Se 0.30516 0.69484 0.38753 1.00000
Se4 Se 0.69484 0.30516 0.61247 1.00000
Se5 Se 0.96313 0.37883 0.38752 1.00000
Se6 Se 0.37883 0.96313 0.61248 1.00000
Se7 Se 0.62117 0.03687 0.38752 1.00000
Se8 Se 0.03687 0.62117 0.61248 1.00000
Se9 Se 0.20370 0.46298 0.11278 1.00000
Se10 Se 0.53702 0.79630 0.11278 1.00000
Se11 Se 0.46298 0.20370 0.88722 1.00000
Se12 Se 0.79630 0.53702 0.88722 1.00000
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