Tb12Y5Sc2
Alexandria ALEXAlex-ID: agm005647811 · 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
A2B5C12_512_spg2
Tb2Y7 Tb5Y Sc
2023-06-27 16:20:43.838885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647811).
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 agm005647811
data_agm005647811
_cell_length_a 6.72579
_cell_length_b 8.86152
_cell_length_c 12.40467
_cell_angle_alpha 110.15504
_cell_angle_beta 111.93422
_cell_angle_gamma 100.45533
_cell_volume 601.58658
_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 0.84251 0.99627 0.75453 1.00000
Tb2 Tb 0.47463 0.77655 0.38438 1.00000
Tb3 Tb 0.01459 0.84412 0.40774 1.00000
Tb4 Tb 0.30758 0.33614 0.19275 1.00000
Tb5 Tb 0.83983 0.44641 0.21593 1.00000
Tb6 Tb 0.59621 0.71090 0.09053 1.00000
Tb7 Tb 0.40379 0.28910 0.90947 1.00000
Tb8 Tb 0.69242 0.66386 0.80725 1.00000
Tb9 Tb 0.16017 0.55359 0.78407 1.00000
Tb10 Tb 0.52537 0.22345 0.61562 1.00000
Tb11 Tb 0.98541 0.15588 0.59226 1.00000
Tb12 Tb 0.15749 0.00373 0.24547 1.00000
Y1 Y 0.76548 0.54057 0.51164 1.00000
Y2 Y 0.70502 0.11890 0.29198 1.00000
Y3 Y 0.00000 0.50000 0.00000 1.00000
Y4 Y 0.29498 0.88110 0.70802 1.00000
Y5 Y 0.23452 0.45943 0.48836 1.00000
Sc1 Sc 0.75949 0.05186 0.00907 1.00000
Sc2 Sc 0.24051 0.94814 0.99093 1.00000
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