CaNp(CuBr4)2
Alexandria ALEXAlex-ID: agm064172007 · 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_302_spg2
Np(CuBr3)2 CaBr2
2025-01-22 09:50:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064172007).
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 agm064172007
data_agm064172007
_cell_length_a 7.01504
_cell_length_b 7.83079
_cell_length_c 8.49620
_cell_angle_alpha 71.02898
_cell_angle_beta 89.50814
_cell_angle_gamma 78.09012
_cell_volume 431.00833
_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
Ca1 Ca 0.00000 0.00000 0.50000 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.99856 0.37431 0.65753 1.00000
Cu2 Cu 0.00144 0.62569 0.34247 1.00000
Br1 Br 0.25497 0.81925 0.29383 1.00000
Br2 Br 0.80485 0.71242 0.08660 1.00000
Br3 Br 0.75453 0.17414 0.19077 1.00000
Br4 Br 0.74503 0.18075 0.70617 1.00000
Br5 Br 0.19515 0.28758 0.91340 1.00000
Br6 Br 0.24547 0.82586 0.80923 1.00000
Br7 Br 0.80262 0.69489 0.56823 1.00000
Br8 Br 0.19738 0.30511 0.43177 1.00000
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