KTb(H3Pt)2
Alexandria ALEXAlex-ID: agm007707029 · 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
ABC2D6_420_spg15
Tb(HPt)3 TbH3Pt K2H6Pt
2024-03-05 16:01:16.662200
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707029).
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 agm007707029
data_agm007707029
_cell_length_a 6.55319
_cell_length_b 6.55319
_cell_length_c 5.70685
_cell_angle_alpha 84.33737
_cell_angle_beta 84.33737
_cell_angle_gamma 103.55509
_cell_volume 235.20094
_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
K1 K 0.42539 0.57461 0.25000 1.00000
K2 K 0.57461 0.42539 0.75000 1.00000
Tb1 Tb 0.86188 0.13812 0.25000 1.00000
Tb2 Tb 0.13812 0.86188 0.75000 1.00000
H1 H 0.39272 0.90633 0.41178 1.00000
H2 H 0.09367 0.60728 0.08822 1.00000
H3 H 0.60728 0.09367 0.58822 1.00000
H4 H 0.90633 0.39272 0.91178 1.00000
H5 H 0.17705 0.20289 0.49168 1.00000
H6 H 0.79711 0.82295 0.00832 1.00000
H7 H 0.82295 0.79711 0.50832 1.00000
H8 H 0.20289 0.17705 0.99168 1.00000
H9 H 0.53393 0.22007 0.17210 1.00000
H10 H 0.77993 0.46607 0.32790 1.00000
H11 H 0.46607 0.77993 0.82790 1.00000
H12 H 0.22007 0.53393 0.67210 1.00000
Pt1 Pt 0.04309 0.29808 0.70922 1.00000
Pt2 Pt 0.70192 0.95691 0.79078 1.00000
Pt3 Pt 0.95691 0.70192 0.29078 1.00000
Pt4 Pt 0.29808 0.04309 0.20922 1.00000
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