Ca(Tb3Er)2
Alexandria ALEXAlex-ID: agm005683299 · 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_1966_spg15
Tb5Er4 Tb5Er Ca
2023-07-06 20:13:36.709118
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683299).
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 agm005683299
data_agm005683299
_cell_length_a 8.57878
_cell_length_b 8.57879
_cell_length_c 13.10437
_cell_angle_alpha 112.75723
_cell_angle_beta 112.75705
_cell_angle_gamma 115.84543
_cell_volume 594.68218
_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
Ca1 Ca 0.84888 0.15112 0.25000 1.00000
Ca2 Ca 0.15112 0.84888 0.75000 1.00000
Tb1 Tb 0.32478 0.20931 0.42129 1.00000
Tb2 Tb 0.79069 0.67522 0.07870 1.00000
Tb3 Tb 0.67522 0.79069 0.57871 1.00000
Tb4 Tb 0.20931 0.32478 0.92130 1.00000
Tb5 Tb 0.42758 0.71396 0.90099 1.00000
Tb6 Tb 0.28604 0.57242 0.59901 1.00000
Tb7 Tb 0.57242 0.28604 0.09901 1.00000
Tb8 Tb 0.71396 0.42758 0.40099 1.00000
Tb9 Tb 0.26259 0.79895 0.12061 1.00000
Tb10 Tb 0.20105 0.73741 0.37939 1.00000
Tb11 Tb 0.73741 0.20105 0.87939 1.00000
Tb12 Tb 0.79895 0.26259 0.62061 1.00000
Er1 Er 0.20099 0.29429 0.17222 1.00000
Er2 Er 0.70571 0.79901 0.32778 1.00000
Er3 Er 0.79901 0.70571 0.82778 1.00000
Er4 Er 0.29429 0.20099 0.67222 1.00000
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