Tb6ErSc2
Alexandria ALEXAlex-ID: agm003481908 · 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_1439_spg15
Tb5Er Tb Sc
2022-03-10 20:48:49.827566
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003481908).
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 agm003481908
data_agm003481908
_cell_length_a 6.53143
_cell_length_b 9.31435
_cell_length_c 9.31435
_cell_angle_alpha 88.06115
_cell_angle_beta 79.22875
_cell_angle_gamma 79.22875
_cell_volume 546.85674
_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 0.50048 0.61658 0.32918 1.00000
Tb2 Tb 0.99952 0.67082 0.38342 1.00000
Tb3 Tb 0.49952 0.38342 0.67082 1.00000
Tb4 Tb 0.00048 0.32918 0.61658 1.00000
Tb5 Tb 0.73364 0.05003 0.46164 1.00000
Tb6 Tb 0.76636 0.53836 0.94997 1.00000
Tb7 Tb 0.26636 0.94997 0.53836 1.00000
Tb8 Tb 0.23364 0.46164 0.05003 1.00000
Tb9 Tb 0.31456 0.79158 0.96923 1.00000
Tb10 Tb 0.18544 0.03077 0.20842 1.00000
Tb11 Tb 0.68544 0.20842 0.03077 1.00000
Tb12 Tb 0.81456 0.96923 0.79158 1.00000
Er1 Er 0.25000 0.13917 0.86083 1.00000
Er2 Er 0.75000 0.86083 0.13917 1.00000
Sc1 Sc 0.12598 0.65520 0.71065 1.00000
Sc2 Sc 0.37402 0.28935 0.34480 1.00000
Sc3 Sc 0.87402 0.34480 0.28935 1.00000
Sc4 Sc 0.62598 0.71065 0.65520 1.00000
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