Li2Pa2Te5
Alexandria ALEXAlex-ID: agm003314101 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_129_spg46
Li2Te PaTe2
2022-01-20 04:25:13.469358
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003314101).
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 agm003314101
data_agm003314101
_cell_length_a 7.87676
_cell_length_b 7.42354
_cell_length_c 10.55209
_cell_angle_alpha 110.59479
_cell_angle_beta 111.91508
_cell_angle_gamma 90.00000
_cell_volume 529.68846
_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 1.00000 0.96064 1.00000 1.00000
Li2 Li 0.50000 0.46064 1.00000 1.00000
Li3 Li 0.13544 0.34205 0.50000 1.00000
Li4 Li 0.86456 0.84205 0.50000 1.00000
Pa1 Pa 0.15792 0.61364 0.17889 1.00000
Pa2 Pa 0.84208 0.43475 0.82111 1.00000
Pa3 Pa 0.52097 0.11364 0.17888 1.00000
Pa4 Pa 0.47903 0.93475 0.82111 1.00000
Te1 Te 0.24097 0.69976 0.93016 1.00000
Te2 Te 0.75903 0.76961 0.06984 1.00000
Te3 Te 0.18919 0.19976 0.93016 1.00000
Te4 Te 0.81081 0.26961 0.06984 1.00000
Te5 Te 0.25396 0.05650 0.30586 1.00000
Te6 Te 0.74604 0.75063 0.69414 1.00000
Te7 Te 0.55190 0.55650 0.30586 1.00000
Te8 Te 0.44810 0.25063 0.69414 1.00000
Te9 Te 0.19098 0.70842 0.50000 1.00000
Te10 Te 0.80902 0.20842 0.50000 1.00000
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