TbDyY5Sc2
Alexandria ALEXAlex-ID: agm005152847 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_252_spg36
Tb5Dy Tb2Y7 DyY5 Sc
2023-01-19 13:53:59.094464
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152847).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005152847
data_agm005152847
_cell_length_a 5.61010
_cell_length_b 11.04323
_cell_length_c 9.38777
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.71471
_cell_volume 562.53046
_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
Tb1 Tb 0.81573 0.63145 0.51860 1.00000
Tb2 Tb 0.18427 0.36855 0.01860 1.00000
Dy1 Dy 0.59853 0.19706 0.91904 1.00000
Dy2 Dy 0.40147 0.80294 0.41904 1.00000
Y1 Y 0.38832 0.77665 0.04533 1.00000
Y2 Y 0.73582 0.47163 0.83646 1.00000
Y3 Y 0.46930 0.93860 0.74788 1.00000
Y4 Y 0.30606 0.61211 0.71600 1.00000
Y5 Y 0.98903 0.97806 0.51372 1.00000
Y6 Y 0.61168 0.22335 0.54533 1.00000
Y7 Y 0.26418 0.52837 0.33646 1.00000
Y8 Y 0.53070 0.06140 0.24788 1.00000
Y9 Y 0.69394 0.38789 0.21600 1.00000
Y10 Y 0.01097 0.02194 0.01372 1.00000
Sc1 Sc 0.88706 0.77413 0.82374 1.00000
Sc2 Sc 0.13442 0.26884 0.70320 1.00000
Sc3 Sc 0.11294 0.22587 0.32374 1.00000
Sc4 Sc 0.86558 0.73116 0.20320 1.00000
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