NaPa(AgBr4)2
Alexandria ALEXAlex-ID: agm004890280 · 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
ABC2D8_290_spg2
NaPaBr6 AgBr
2023-01-01 22:22:54.286142
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004890280).
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 agm004890280
data_agm004890280
_cell_length_a 7.01317
_cell_length_b 7.47700
_cell_length_c 9.01707
_cell_angle_alpha 71.35423
_cell_angle_beta 91.29626
_cell_angle_gamma 103.34642
_cell_volume 435.24232
_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 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.53374 0.36425 0.66255 1.00000
Ag2 Ag 0.46626 0.63575 0.33745 1.00000
Br1 Br 0.10457 0.76161 0.27702 1.00000
Br2 Br 0.63406 0.75903 0.03982 1.00000
Br3 Br 0.88007 0.20644 0.16199 1.00000
Br4 Br 0.89543 0.23839 0.72298 1.00000
Br5 Br 0.36594 0.24097 0.96018 1.00000
Br6 Br 0.11993 0.79356 0.83801 1.00000
Br7 Br 0.60987 0.75603 0.57369 1.00000
Br8 Br 0.39013 0.24397 0.42631 1.00000
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