Na2Np(SeBr)2
Alexandria ALEXAlex-ID: agm004540945 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_132_spg139
NaBr NpSe2
2022-06-22 07:55:46.885031
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004540945).
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 agm004540945
data_agm004540945
_cell_length_a 5.50475
_cell_length_b 5.50475
_cell_length_c 8.43980
_cell_angle_alpha 109.03333
_cell_angle_beta 109.03333
_cell_angle_gamma 90.00000
_cell_volume 226.92135
_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 0.38013 0.38013 0.76026 1.00000
Na2 Na 0.61987 0.61987 0.23974 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.00000 0.50000 0.00000 1.00000
Se2 Se 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.18806 0.18806 0.37613 1.00000
Br2 Br 0.81194 0.81194 0.62387 1.00000
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