Th3PbN3
Alexandria ALEXAlex-ID: agm005994896 · 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
AB3C3_32_spg12
Th2PbN2 ThN
2023-08-06 11:34:08.020285
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994896).
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 agm005994896
data_agm005994896
_cell_length_a 4.03141
_cell_length_b 7.48795
_cell_length_c 10.95768
_cell_angle_alpha 83.05235
_cell_angle_beta 79.39985
_cell_angle_gamma 74.38376
_cell_volume 312.23955
_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 0.12632 0.18124 0.56612 1.00000
Th2 Th 0.87368 0.81876 0.43388 1.00000
Th3 Th 0.34951 0.10092 0.20005 1.00000
Th4 Th 0.65049 0.89908 0.79995 1.00000
Th5 Th 0.87268 0.35373 0.90091 1.00000
Th6 Th 0.12732 0.64627 0.09909 1.00000
Pb1 Pb 0.39039 0.55675 0.66247 1.00000
Pb2 Pb 0.60961 0.44325 0.33753 1.00000
N1 N 0.30698 0.98096 0.40509 1.00000
N2 N 0.69302 0.01904 0.59491 1.00000
N3 N 0.32925 0.32515 0.01635 1.00000
N4 N 0.67075 0.67485 0.98365 1.00000
N5 N 0.93654 0.92892 0.19801 1.00000
N6 N 0.06346 0.07108 0.80199 1.00000
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