Th2ScH8
Alexandria ALEXAlex-ID: agm005945461 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_310_spg12
ThH3 ScH2
2023-07-10 11:53:56.126617
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005945461).
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 agm005945461
data_agm005945461
_cell_length_a 3.81427
_cell_length_b 4.78793
_cell_length_c 6.75534
_cell_angle_alpha 110.75540
_cell_angle_beta 106.39841
_cell_angle_gamma 90.00005
_cell_volume 109.97954
_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
Th1 Th 0.16419 0.66419 0.32838 1.00000
Th2 Th 0.83581 0.33581 0.67162 1.00000
Sc1 Sc 0.50000 0.00000 0.00000 1.00000
H1 H 0.64507 0.91607 0.29013 1.00000
H2 H 0.35494 0.62594 0.70987 1.00000
H3 H 0.21084 0.21084 0.42168 1.00000
H4 H 1.00000 0.23321 0.00000 1.00000
H5 H 0.78916 0.78916 0.57832 1.00000
H6 H 0.64506 0.37406 0.29013 1.00000
H7 H 0.35493 0.08393 0.70987 1.00000
H8 H 1.00000 0.76679 1.00000 1.00000
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