Th2Sn(AsN)2
Alexandria ALEXAlex-ID: agm004545052 · 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
AB2C2D2_151_spg12
Th4As3N4 Sn4As3 Sn
2022-06-22 21:17:14.792266
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004545052).
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 agm004545052
data_agm004545052
_cell_length_a 3.97821
_cell_length_b 6.28296
_cell_length_c 6.90414
_cell_angle_alpha 65.67125
_cell_angle_beta 73.25555
_cell_angle_gamma 71.54332
_cell_volume 146.65296
_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 0.19185 0.36537 0.25092 1.00000
Th2 Th 0.80815 0.63463 0.74908 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
As1 As 0.55611 0.20435 0.68343 1.00000
As2 As 0.44389 0.79565 0.31657 1.00000
N1 N 0.20628 0.67724 0.91021 1.00000
N2 N 0.79372 0.32276 0.08979 1.00000
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