Pa5TcSn3
Alexandria ALEXAlex-ID: agm072582389 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_922_spg8
Pa3Sn PaTcSn PaSn3
2024-09-25 02:37:48.172972
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072582389).
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 agm072582389
data_agm072582389
_cell_length_a 7.82415
_cell_length_b 5.33851
_cell_length_c 6.47561
_cell_angle_alpha 87.71509
_cell_angle_beta 104.66030
_cell_angle_gamma 120.64453
_cell_volume 223.83683
_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
Pa1 Pa 0.60529 0.13125 0.00386 1.00000
Pa2 Pa 0.35818 0.44482 0.70361 1.00000
Pa3 Pa 0.58207 0.64448 0.23305 1.00000
Pa4 Pa 0.99635 0.95498 0.29266 1.00000
Pa5 Pa 0.78955 0.78434 0.76809 1.00000
Tc1 Tc 0.22356 0.11660 0.01234 1.00000
Sn1 Sn 0.89772 0.37105 0.50390 1.00000
Sn2 Sn 0.09771 0.52419 0.01273 1.00000
Sn3 Sn 0.44953 0.02829 0.46978 1.00000
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