CsPu2Br4
Alexandria ALEXAlex-ID: agm095964644 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_154_spg12
Cs5Pu3Br12 CsPu2Br6 Pu
2025-04-10 15:40:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095964644).
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 agm095964644
data_agm095964644
_cell_length_a 4.03599
_cell_length_b 6.63467
_cell_length_c 9.72771
_cell_angle_alpha 94.70126
_cell_angle_beta 101.97660
_cell_angle_gamma 90.00023
_cell_volume 253.91740
_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
Cs1 Cs 0.78570 0.07137 0.21428 1.00000
Pu1 Pu 0.03723 0.81795 0.71710 1.00000
Pu2 Pu 0.53419 0.32493 0.71147 1.00000
Br1 Br 0.43060 0.95054 0.50388 1.00000
Br2 Br 0.92793 0.45970 0.49905 1.00000
Br3 Br 0.14086 0.19234 0.92470 1.00000
Br4 Br 0.64350 0.68316 0.92952 1.00000
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