Na2Ac(SnTe2)3
Alexandria ALEXAlex-ID: agm004635372 · 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
AB2C3D6_175_spg12
Na4SnTe4 NaAcTe2 AcTe2 SnTe
2022-06-27 23:00:09.473549
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635372).
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 agm004635372
data_agm004635372
_cell_length_a 7.80679
_cell_length_b 7.80679
_cell_length_c 8.16795
_cell_angle_alpha 99.17938
_cell_angle_beta 99.17938
_cell_angle_gamma 120.01332
_cell_volume 408.51528
_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 0.33179 0.66821 0.00000 1.00000
Na2 Na 0.66821 0.33179 0.00000 1.00000
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.16269 0.83731 0.50000 1.00000
Sn2 Sn 0.83731 0.16269 0.50000 1.00000
Sn3 Sn 0.50000 0.50000 0.50000 1.00000
Te1 Te 0.91237 0.57931 0.73864 1.00000
Te2 Te 0.75386 0.75386 0.26392 1.00000
Te3 Te 0.08763 0.42069 0.26136 1.00000
Te4 Te 0.57931 0.91237 0.73864 1.00000
Te5 Te 0.24614 0.24614 0.73608 1.00000
Te6 Te 0.42069 0.08763 0.26136 1.00000
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