CuP(HBr4)2
Alexandria ALEXAlex-ID: agm007549874 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_574_spg2
PBr5 Cu3Br4 PBr3 HBr
2024-03-11 05:20:02.179797
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007549874).
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 agm007549874
data_agm007549874
_cell_length_a 7.12391
_cell_length_b 7.71772
_cell_length_c 7.81263
_cell_angle_alpha 83.62644
_cell_angle_beta 88.89561
_cell_angle_gamma 81.12309
_cell_volume 421.77215
_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
Cu1 Cu 0.49120 0.94258 0.95777 1.00000
P1 P 0.98745 0.94987 0.00422 1.00000
H1 H 0.29447 0.88590 0.63163 1.00000
H2 H 0.71117 0.24797 0.36827 1.00000
Br1 Br 0.69489 0.17487 0.94754 1.00000
Br2 Br 0.97819 0.99199 0.30496 1.00000
Br3 Br 0.77266 0.72504 0.05730 1.00000
Br4 Br 0.27616 0.72361 0.05405 1.00000
Br5 Br 0.99309 0.91048 0.69108 1.00000
Br6 Br 0.21001 0.17423 0.94461 1.00000
Br7 Br 0.58698 0.39975 0.41990 1.00000
Br8 Br 0.50372 0.87372 0.61867 1.00000
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