Np2PaTe6
Alexandria ALEXAlex-ID: agm005663748 · 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
AB2C6_2156_spg15
PaTe2 NpTe2
2023-07-09 21:08:09.990885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005663748).
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 agm005663748
data_agm005663748
_cell_length_a 7.11647
_cell_length_b 9.49939
_cell_length_c 9.49939
_cell_angle_alpha 65.64168
_cell_angle_beta 72.78971
_cell_angle_gamma 72.78971
_cell_volume 547.55533
_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
Np1 Np 0.96310 0.77023 0.76581 1.00000
Np2 Np 0.53690 0.23419 0.22977 1.00000
Np3 Np 0.03690 0.22977 0.23419 1.00000
Np4 Np 0.46310 0.76581 0.77023 1.00000
Pa1 Pa 0.25000 0.33239 0.66761 1.00000
Pa2 Pa 0.75000 0.66761 0.33239 1.00000
Te1 Te 0.32717 0.68378 0.52523 1.00000
Te2 Te 0.17283 0.47477 0.31622 1.00000
Te3 Te 0.67283 0.31622 0.47477 1.00000
Te4 Te 0.82717 0.52523 0.68378 1.00000
Te5 Te 0.80188 0.92495 0.43631 1.00000
Te6 Te 0.69812 0.56369 0.07505 1.00000
Te7 Te 0.19812 0.07505 0.56369 1.00000
Te8 Te 0.30188 0.43631 0.92495 1.00000
Te9 Te 0.07048 0.82895 0.03713 1.00000
Te10 Te 0.42952 0.96287 0.17105 1.00000
Te11 Te 0.92952 0.17105 0.96287 1.00000
Te12 Te 0.57048 0.03713 0.82895 1.00000
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