TbTm2(H4Au)3
Alexandria ALEXAlex-ID: agm006661981 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_632_spg1
TmH3 TbH3 TmAu4 H6Au
2025-04-28 15:52:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006661981).
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 agm006661981
data_agm006661981
_cell_length_a 5.90341
_cell_length_b 6.08254
_cell_length_c 6.63554
_cell_angle_alpha 117.80261
_cell_angle_beta 93.00176
_cell_angle_gamma 102.66936
_cell_volume 202.30053
_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 0.76450 0.80148 0.79792 1.00000
Tm1 Tm 0.56052 0.73672 0.28131 1.00000
Tm2 Tm 0.26526 0.12646 0.68845 1.00000
H1 H 0.37036 0.01729 0.35036 1.00000
H2 H 0.88981 0.89574 0.53351 1.00000
H3 H 0.37616 0.31869 0.07538 1.00000
H4 H 0.01427 0.29908 0.59014 1.00000
H5 H 0.89513 0.76110 0.11945 1.00000
H6 H 0.13785 0.89013 0.82537 1.00000
H7 H 0.57015 0.98355 0.65131 1.00000
H8 H 0.58298 0.52578 0.45843 1.00000
H9 H 0.47845 0.54703 0.88635 1.00000
H10 H 0.22251 0.71639 0.40442 1.00000
H11 H 0.01059 0.18771 0.92351 1.00000
H12 H 0.74467 0.03144 0.19406 1.00000
Au1 Au 0.53974 0.18531 0.18571 1.00000
Au2 Au 0.92947 0.46321 0.01617 1.00000
Au3 Au 0.14758 0.51290 0.51813 1.00000
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