NaTe2(AsI2)3
Alexandria ALEXAlex-ID: agm071508740 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_632_spg212
TeAsI NaI AsI3
2024-09-10 08:34:00.538106
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071508740).
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 agm071508740
data_agm071508740
_cell_length_a 12.09817
_cell_length_b 12.09817
_cell_length_c 12.09817
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1770.75620
_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 0.62500 0.62500 0.62500 1.00000
Na2 Na 0.87500 0.37500 0.12500 1.00000
Na3 Na 0.37500 0.12500 0.87500 1.00000
Na4 Na 0.12500 0.87500 0.37500 1.00000
Te1 Te 0.87884 0.87884 0.87884 1.00000
Te2 Te 0.62116 0.12116 0.37884 1.00000
Te3 Te 0.12116 0.37884 0.62116 1.00000
Te4 Te 0.37884 0.62116 0.12116 1.00000
Te5 Te 0.12884 0.62884 0.87116 1.00000
Te6 Te 0.37116 0.37116 0.37116 1.00000
Te7 Te 0.62884 0.87116 0.12884 1.00000
Te8 Te 0.87116 0.12884 0.62884 1.00000
As1 As 0.62500 0.10297 0.14703 1.00000
As2 As 0.87500 0.89703 0.64703 1.00000
As3 As 0.37500 0.60297 0.35297 1.00000
As4 As 0.12500 0.39703 0.85297 1.00000
As5 As 0.14703 0.62500 0.10297 1.00000
As6 As 0.64703 0.87500 0.89703 1.00000
As7 As 0.35297 0.37500 0.60297 1.00000
As8 As 0.85297 0.12500 0.39703 1.00000
As9 As 0.10297 0.14703 0.62500 1.00000
As10 As 0.89703 0.64703 0.87500 1.00000
As11 As 0.60297 0.35297 0.37500 1.00000
As12 As 0.39703 0.85297 0.12500 1.00000
I1 I 0.11367 0.88958 0.64103 1.00000
I2 I 0.38633 0.11042 0.14103 1.00000
I3 I 0.88633 0.38958 0.85897 1.00000
I4 I 0.61367 0.61042 0.35897 1.00000
I5 I 0.64103 0.11367 0.88958 1.00000
I6 I 0.14103 0.38633 0.11042 1.00000
I7 I 0.85897 0.88633 0.38958 1.00000
I8 I 0.35897 0.61367 0.61042 1.00000
I9 I 0.88958 0.64103 0.11367 1.00000
I10 I 0.11042 0.14103 0.38633 1.00000
I11 I 0.38958 0.85897 0.88633 1.00000
I12 I 0.61042 0.35897 0.61367 1.00000
I13 I 0.13958 0.86367 0.10897 1.00000
I14 I 0.36042 0.13633 0.60897 1.00000
I15 I 0.63958 0.63633 0.89103 1.00000
I16 I 0.86042 0.36367 0.39103 1.00000
I17 I 0.36367 0.39103 0.86042 1.00000
I18 I 0.63633 0.89103 0.63958 1.00000
I19 I 0.13633 0.60897 0.36042 1.00000
I20 I 0.86367 0.10897 0.13958 1.00000
I21 I 0.89103 0.63958 0.63633 1.00000
I22 I 0.39103 0.86042 0.36367 1.00000
I23 I 0.10897 0.13958 0.86367 1.00000
I24 I 0.60897 0.36042 0.13633 1.00000
