Li3(Te2As)2
Alexandria ALEXAlex-ID: agm005649767 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1104_spg15
Te3As2 Li2Te As
2023-06-27 10:17:19.985384
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649767).
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 agm005649767
data_agm005649767
_cell_length_a 8.77749
_cell_length_b 8.27175
_cell_length_c 8.90993
_cell_angle_alpha 117.65762
_cell_angle_beta 89.16385
_cell_angle_gamma 90.00003
_cell_volume 572.91174
_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
Li1 Li 0.28384 0.86441 0.71343 1.00000
Li2 Li 0.21616 0.15098 0.28657 1.00000
Li3 Li 0.71616 0.13559 0.28657 1.00000
Li4 Li 0.78384 0.84902 0.71343 1.00000
Li5 Li 0.75000 0.29767 1.00000 1.00000
Li6 Li 0.25000 0.70233 0.00000 1.00000
Te1 Te 0.52673 0.77678 0.88108 1.00000
Te2 Te 0.97327 0.89570 0.11892 1.00000
Te3 Te 0.47327 0.22322 0.11892 1.00000
Te4 Te 0.02673 0.10430 0.88108 1.00000
Te5 Te 0.83528 0.52155 0.39935 1.00000
Te6 Te 0.66472 0.12220 0.60065 1.00000
Te7 Te 0.16472 0.47845 0.60065 1.00000
Te8 Te 0.33528 0.87780 0.39935 1.00000
As1 As 0.53598 0.53860 0.38341 1.00000
As2 As 0.96402 0.15519 0.61659 1.00000
As3 As 0.46402 0.46140 0.61659 1.00000
As4 As 0.03598 0.84481 0.38341 1.00000
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