Th3Pt
Alexandria ALEXAlex-ID: agm069762744 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_976_spg62
Th7Pt3 Th
2024-11-08 19:32:20.656701
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm069762744).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm069762744
data_agm069762744
_cell_length_a 6.34134
_cell_length_b 10.20888
_cell_length_c 14.35535
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 929.33661
_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 0.56674 0.25000 0.14616 1.00000
Th2 Th 0.06674 0.75000 0.35384 1.00000
Th3 Th 0.43326 0.75000 0.85384 1.00000
Th4 Th 0.93326 0.25000 0.64616 1.00000
Th5 Th 0.75383 0.25000 0.39554 1.00000
Th6 Th 0.25383 0.75000 0.10446 1.00000
Th7 Th 0.24617 0.75000 0.60446 1.00000
Th8 Th 0.74617 0.25000 0.89554 1.00000
Th9 Th 0.05488 0.05408 0.21655 1.00000
Th10 Th 0.55488 0.94592 0.28345 1.00000
Th11 Th 0.94512 0.55408 0.78345 1.00000
Th12 Th 0.44512 0.44592 0.71655 1.00000
Th13 Th 0.94512 0.94592 0.78345 1.00000
Th14 Th 0.44512 0.05408 0.71655 1.00000
Th15 Th 0.05488 0.44592 0.21655 1.00000
Th16 Th 0.55488 0.55408 0.28345 1.00000
Th17 Th 0.74360 0.55009 0.03082 1.00000
Th18 Th 0.24360 0.44991 0.46918 1.00000
Th19 Th 0.25640 0.05009 0.96918 1.00000
Th20 Th 0.75640 0.94991 0.53082 1.00000
Th21 Th 0.25640 0.44991 0.96918 1.00000
Th22 Th 0.75640 0.55009 0.53082 1.00000
Th23 Th 0.74360 0.94991 0.03082 1.00000
Th24 Th 0.24360 0.05009 0.46918 1.00000
Pt1 Pt 0.30039 0.25000 0.32291 1.00000
Pt2 Pt 0.80039 0.75000 0.17709 1.00000
Pt3 Pt 0.69961 0.75000 0.67709 1.00000
Pt4 Pt 0.19961 0.25000 0.82291 1.00000
Pt5 Pt 0.00762 0.25000 0.06831 1.00000
Pt6 Pt 0.50762 0.75000 0.43169 1.00000
Pt7 Pt 0.99238 0.75000 0.93169 1.00000
Pt8 Pt 0.49238 0.25000 0.56831 1.00000
