Pr3Sb2Cl
Alexandria ALEXAlex-ID: agm005805535 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2307_spg63
Pr5Sb3Cl PrSb PrCl3
2023-08-17 08:06:34.677967
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805535).
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 agm005805535
data_agm005805535
_cell_length_a 5.97520
_cell_length_b 5.80220
_cell_length_c 12.22512
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.99127
_cell_volume 363.33176
_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 0.66711 0.33423 0.98249 1.00000
Pr2 Pr 0.00333 0.00666 0.75000 1.00000
Pr3 Pr 0.66711 0.33423 0.51751 1.00000
Pr4 Pr 0.99667 0.99334 0.25000 1.00000
Pr5 Pr 0.33289 0.66577 0.01751 1.00000
Pr6 Pr 0.33289 0.66577 0.48249 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.00000 0.00000 0.50000 1.00000
Sb3 Sb 0.65046 0.30092 0.25000 1.00000
Sb4 Sb 0.34954 0.69908 0.75000 1.00000
Cl1 Cl 0.31158 0.62315 0.25000 1.00000
Cl2 Cl 0.68842 0.37685 0.75000 1.00000
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