ThMn2SiH8
Alexandria ALEXAlex-ID: agm007454428 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_4_spg155
Mn3Si ThMnH5 SiH20 MnSi
2024-02-09 11:19:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007454428).
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 agm007454428
data_agm007454428
_cell_length_a 4.28632
_cell_length_b 4.28632
_cell_length_c 6.17949
_cell_angle_alpha 69.50214
_cell_angle_beta 69.50214
_cell_angle_gamma 58.18581
_cell_volume 88.39091
_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 0.47682 0.52318 0.50000 1.00000
Mn1 Mn 0.66309 0.74979 0.86853 1.00000
Mn2 Mn 0.25021 0.33691 0.13147 1.00000
Si1 Si 0.97127 0.02873 0.00000 1.00000
H1 H 0.05585 0.08424 0.31678 1.00000
H2 H 0.43559 0.20079 0.88030 1.00000
H3 H 0.91576 0.94415 0.68322 1.00000
H4 H 0.79921 0.56441 0.11970 1.00000
H5 H 0.91343 0.43160 0.71225 1.00000
H6 H 0.04037 0.58878 0.32766 1.00000
H7 H 0.41122 0.95963 0.67234 1.00000
H8 H 0.56840 0.08657 0.28775 1.00000
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