Th3Si4Pt7
Alexandria ALEXAlex-ID: agm005694594 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C7_8_spg12
ThSiPt3 ThPt2 Th(SiPt)2
2023-06-29 17:31:43.856900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694594).
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 agm005694594
data_agm005694594
_cell_length_a 4.13188
_cell_length_b 8.24142
_cell_length_c 8.36677
_cell_angle_alpha 71.11295
_cell_angle_beta 75.70454
_cell_angle_gamma 75.48236
_cell_volume 256.65312
_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 0.32550 0.17752 0.17148 1.00000
Th2 Th 0.67450 0.82248 0.82852 1.00000
Th3 Th 0.00000 0.50000 0.50000 1.00000
Si1 Si 0.66377 0.44206 0.23040 1.00000
Si2 Si 0.33623 0.55794 0.76960 1.00000
Si3 Si 0.89062 0.88990 0.32886 1.00000
Si4 Si 0.10938 0.11010 0.67114 1.00000
Pt1 Pt 0.30518 0.85018 0.53947 1.00000
Pt2 Pt 0.49105 0.24384 0.77405 1.00000
Pt3 Pt 0.83098 0.41964 0.91840 1.00000
Pt4 Pt 0.69482 0.14982 0.46053 1.00000
Pt5 Pt 0.16902 0.58036 0.08160 1.00000
Pt6 Pt 0.00000 0.00000 0.00000 1.00000
Pt7 Pt 0.50895 0.75616 0.22595 1.00000
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