Np(Te4Br3)2
Alexandria ALEXAlex-ID: agm072120664 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_1143_spg2
NpBr4 Te2Br Te
2024-10-06 19:33:54.851281
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072120664).
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 agm072120664
data_agm072120664
_cell_length_a 7.29145
_cell_length_b 9.00060
_cell_length_c 20.47605
_cell_angle_alpha 60.08331
_cell_angle_beta 110.83767
_cell_angle_gamma 65.44695
_cell_volume 741.65554
_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 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.45667 0.81918 0.72765 1.00000
Te2 Te 0.54333 0.18082 0.27235 1.00000
Te3 Te 0.39254 0.43018 0.54128 1.00000
Te4 Te 0.12154 0.27349 0.65146 1.00000
Te5 Te 0.55102 0.52935 0.90295 1.00000
Te6 Te 0.60746 0.56982 0.45872 1.00000
Te7 Te 0.87846 0.72651 0.34854 1.00000
Te8 Te 0.44898 0.47065 0.09705 1.00000
Br1 Br 0.91900 0.22832 0.82677 1.00000
Br2 Br 0.70438 0.91956 0.92725 1.00000
Br3 Br 0.92303 0.34175 0.18103 1.00000
Br4 Br 0.08100 0.77168 0.17323 1.00000
Br5 Br 0.29562 0.08044 0.07275 1.00000
Br6 Br 0.07697 0.65825 0.81897 1.00000
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