TmSc2H7
Alexandria ALEXAlex-ID: agm006203602 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_967_spg107
TmH3 ScH2
2023-12-05 08:21:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006203602).
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 agm006203602
data_agm006203602
_cell_length_a 4.86193
_cell_length_b 3.42865
_cell_length_c 9.07286
_cell_angle_alpha 124.46831
_cell_angle_beta 74.41199
_cell_angle_gamma 135.21071
_cell_volume 85.51296
_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
Sc1 Sc 0.27024 0.69455 0.64122 1.00000
Sc2 Sc 0.61154 0.05945 0.32381 1.00000
H1 H 0.18613 0.85693 0.47209 1.00000
H2 H 0.76959 0.68978 0.63875 1.00000
H3 H 0.35419 0.52984 0.80895 1.00000
H4 H 0.03028 0.23436 0.16120 1.00000
H5 H 0.68541 0.85562 0.47201 1.00000
H6 H 0.53036 0.23389 0.16098 1.00000
H7 H 0.85465 0.53055 0.80908 1.00000
Tm1 Tm 0.94000 0.37241 0.98006 1.00000
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