Na5TlSn3
Alexandria ALEXAlex-ID: agm003244792 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_76_spg14
Na5TlSn3
2022-01-07 17:43:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003244792).
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 agm003244792
data_agm003244792
_cell_length_a 13.76830
_cell_length_b 7.24035
_cell_length_c 11.43945
_cell_angle_alpha 75.16404
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1102.35175
_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
Na1 Na 0.89163 0.62932 0.02933 1.00000
Na2 Na 0.39163 0.37068 0.47067 1.00000
Na3 Na 0.10837 0.37068 0.97067 1.00000
Na4 Na 0.60837 0.62932 0.52933 1.00000
Na5 Na 0.81217 0.55558 0.37301 1.00000
Na6 Na 0.31217 0.44442 0.12699 1.00000
Na7 Na 0.18783 0.44442 0.62699 1.00000
Na8 Na 0.68783 0.55558 0.87301 1.00000
Na9 Na 0.04855 0.34250 0.33470 1.00000
Na10 Na 0.54855 0.65750 0.16530 1.00000
Na11 Na 0.95145 0.65750 0.66530 1.00000
Na12 Na 0.45145 0.34250 0.83470 1.00000
Na13 Na 0.81085 0.05457 0.47020 1.00000
Na14 Na 0.31085 0.94543 0.02980 1.00000
Na15 Na 0.18915 0.94543 0.52980 1.00000
Na16 Na 0.68915 0.05457 0.97020 1.00000
Na17 Na 0.58783 0.04251 0.65533 1.00000
Na18 Na 0.08783 0.95749 0.84467 1.00000
Na19 Na 0.41217 0.95749 0.34467 1.00000
Na20 Na 0.91217 0.04251 0.15533 1.00000
Tl1 Tl 0.52091 0.22028 0.11277 1.00000
Tl2 Tl 0.02091 0.77972 0.38723 1.00000
Tl3 Tl 0.47909 0.77972 0.88723 1.00000
Tl4 Tl 0.97909 0.22028 0.61277 1.00000
Sn1 Sn 0.73402 0.34035 0.17004 1.00000
Sn2 Sn 0.23402 0.65965 0.32996 1.00000
Sn3 Sn 0.26598 0.65965 0.82996 1.00000
Sn4 Sn 0.76598 0.34035 0.67004 1.00000
Sn5 Sn 0.59347 0.26605 0.37142 1.00000
Sn6 Sn 0.09347 0.73395 0.12858 1.00000
Sn7 Sn 0.40653 0.73395 0.62858 1.00000
Sn8 Sn 0.90653 0.26605 0.87142 1.00000
Sn9 Sn 0.17032 0.06228 0.21921 1.00000
Sn10 Sn 0.67032 0.93772 0.28079 1.00000
Sn11 Sn 0.82968 0.93772 0.78079 1.00000
Sn12 Sn 0.32968 0.06228 0.71921 1.00000
