Na8Te4I
Alexandria ALEXAlex-ID: agm097419652 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_523_spg12
NaTe3 Na2Te NaI
2025-06-17 00:17:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097419652).
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 agm097419652
data_agm097419652
_cell_length_a 6.80330
_cell_length_b 9.69170
_cell_length_c 9.69646
_cell_angle_alpha 60.09561
_cell_angle_beta 77.68662
_cell_angle_gamma 77.74613
_cell_volume 537.21738
_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 0.97169 0.83082 0.83092 1.00000
Na2 Na 0.19713 0.36154 0.84527 1.00000
Na3 Na 0.83223 0.36101 0.36017 1.00000
Na4 Na 0.19879 0.84581 0.36122 1.00000
Na5 Na 0.46603 0.13585 0.66273 1.00000
Na6 Na 0.68841 0.65215 0.65155 1.00000
Na7 Na 0.46439 0.66195 0.13618 1.00000
Na8 Na 0.79189 0.15394 0.15435 1.00000
Te1 Te 0.14997 0.98750 0.98790 1.00000
Te2 Te 0.82538 0.50489 0.99234 1.00000
Te3 Te 0.45100 0.51204 0.51197 1.00000
Te4 Te 0.82686 0.99276 0.50479 1.00000
I1 I 0.63624 0.99974 0.00062 1.00000
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