Pr4Sb2Br3
Alexandria ALEXAlex-ID: agm005692566 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
Pr2SbBr2 Pr5Sb3 PrBr2
2023-06-26 18:14:17.586728
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692566).
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 agm005692566
data_agm005692566
_cell_length_a 4.46744
_cell_length_b 4.46744
_cell_length_c 18.02157
_cell_angle_alpha 90.05835
_cell_angle_beta 89.94165
_cell_angle_gamma 119.99776
_cell_volume 311.49419
_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 0.33363 0.66637 0.89495 1.00000
Pr2 Pr 0.99920 0.00080 0.30043 1.00000
Pr3 Pr 0.00080 0.99920 0.69957 1.00000
Pr4 Pr 0.66637 0.33363 0.10505 1.00000
Sb1 Sb 0.66722 0.33278 0.79833 1.00000
Sb2 Sb 0.33278 0.66722 0.20167 1.00000
Br1 Br 0.66564 0.33435 0.39724 1.00000
Br2 Br 0.00000 0.00000 0.00000 1.00000
Br3 Br 0.33436 0.66565 0.60276 1.00000
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