Pr8Zn3SBr4
Alexandria ALEXAlex-ID: agm004714968 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_70_spg166
Pr2Zn Pr4Zn3 Pr3ZnBr3 Pr2SBr2
2023-02-05 19:27:52.546017
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004714968).
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 agm004714968
data_agm004714968
_cell_length_a 8.35534
_cell_length_b 9.00405
_cell_length_c 8.35560
_cell_angle_alpha 117.64409
_cell_angle_beta 119.99896
_cell_angle_gamma 90.00000
_cell_volume 459.67547
_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
Pr1 Pr 0.23365 0.71943 0.98576 1.00000
Pr2 Pr 0.23373 0.71952 0.46746 1.00000
Pr3 Pr 0.25663 0.26988 0.51326 1.00000
Pr4 Pr 0.75210 0.71943 0.98576 1.00000
Pr5 Pr 0.24790 0.28057 0.01424 1.00000
Pr6 Pr 0.74337 0.73012 0.48674 1.00000
Pr7 Pr 0.76627 0.28048 0.53254 1.00000
Pr8 Pr 0.76635 0.28057 0.01424 1.00000
Zn1 Zn 0.50000 0.50000 0.00000 1.00000
Zn2 Zn 0.50000 0.50000 0.50000 1.00000
Zn3 Zn 0.00000 0.50000 0.50000 1.00000
S1 S 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.50000 0.00000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.00000 0.00000 0.50000 1.00000
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