Pr6SbP3Cl2
Alexandria ALEXAlex-ID: agm048593247 · 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
AB2C3D6_42_spg12
Pr3P2Cl Pr5Sb3Cl Pr6P5Cl Pr2PCl2
2025-02-28 15:22:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048593247).
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 agm048593247
data_agm048593247
_cell_length_a 7.28845
_cell_length_b 7.28845
_cell_length_c 7.65112
_cell_angle_alpha 80.82187
_cell_angle_beta 99.17813
_cell_angle_gamma 59.95670
_cell_volume 333.42539
_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 0.42506 0.90502 0.28554 1.00000
Pr2 Pr 0.23644 0.76356 0.71768 1.00000
Pr3 Pr 0.57494 0.09498 0.71446 1.00000
Pr4 Pr 0.09498 0.57494 0.28554 1.00000
Pr5 Pr 0.76356 0.23644 0.28232 1.00000
Pr6 Pr 0.90502 0.42506 0.71446 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
P1 P 0.16542 0.16542 0.50000 1.00000
P2 P 0.83458 0.83458 0.50000 1.00000
P3 P 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.33288 0.33288 0.00000 1.00000
Cl2 Cl 0.66712 0.66712 0.00000 1.00000
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