Th3Sb2P
Alexandria ALEXAlex-ID: agm005759815 · 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
AB2C3_5_spg15
Th2SbP ThSb
2023-08-24 08:56:17.146374
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759815).
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 agm005759815
data_agm005759815
_cell_length_a 7.54740
_cell_length_b 7.68107
_cell_length_c 7.54238
_cell_angle_alpha 80.56318
_cell_angle_beta 59.97798
_cell_angle_gamma 70.87066
_cell_volume 357.67896
_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 0.56893 0.22654 0.35485 1.00000
Th2 Th 0.71649 0.78229 0.00000 1.00000
Th3 Th 0.43107 0.77346 0.64515 1.00000
Th4 Th 0.07621 0.77346 0.35485 1.00000
Th5 Th 0.92379 0.22654 0.64515 1.00000
Th6 Th 0.28351 0.21771 1.00000 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.50000 0.50000 0.00000 1.00000
Sb3 Sb 0.84256 0.50000 0.31488 1.00000
Sb4 Sb 0.15744 0.50000 0.68512 1.00000
P1 P 0.33103 1.00000 0.33794 1.00000
P2 P 0.66897 0.00000 0.66206 1.00000
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