K2Pr6FeI12
Alexandria ALEXAlex-ID: agm020359786 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D12_20_spg14
Pr12Fe2I17 KI PrI2 Fe
2025-04-04 10:20:38.804806
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020359786).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm020359786
data_agm020359786
_cell_length_a 9.94437
_cell_length_b 19.49681
_cell_length_c 9.97158
_cell_angle_alpha 90.00000
_cell_angle_beta 108.02418
_cell_angle_gamma 90.00000
_cell_volume 1838.44711
_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
K1 K 0.40629 0.31488 0.09640 1.00000
K2 K 0.09371 0.81488 0.90360 1.00000
K3 K 0.59371 0.68512 0.90360 1.00000
K4 K 0.90629 0.18512 0.09640 1.00000
Pr1 Pr 0.25600 0.45547 0.49127 1.00000
Pr2 Pr 0.09999 0.64031 0.52041 1.00000
Pr3 Pr 0.74400 0.54453 0.50873 1.00000
Pr4 Pr 0.40910 0.98769 0.21438 1.00000
Pr5 Pr 0.90910 0.51231 0.21438 1.00000
Pr6 Pr 0.59999 0.85969 0.52041 1.00000
Pr7 Pr 0.75600 0.04453 0.49127 1.00000
Pr8 Pr 0.40001 0.14031 0.47959 1.00000
Pr9 Pr 0.24400 0.95547 0.50873 1.00000
Pr10 Pr 0.59090 0.01231 0.78562 1.00000
Pr11 Pr 0.09090 0.48769 0.78562 1.00000
Pr12 Pr 0.90001 0.35969 0.47959 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
I1 I 0.90107 0.06806 0.81987 1.00000
I2 I 0.68378 0.20580 0.42976 1.00000
I3 I 0.50786 0.17278 0.80768 1.00000
I4 I 0.81622 0.70580 0.57024 1.00000
I5 I 0.40107 0.43194 0.81987 1.00000
I6 I 0.80173 0.53259 0.84782 1.00000
I7 I 0.19827 0.46741 0.15218 1.00000
I8 I 0.08196 0.10033 0.47499 1.00000
I9 I 0.59893 0.56806 0.18013 1.00000
I10 I 0.72146 0.85603 0.86037 1.00000
I11 I 0.77854 0.35603 0.13963 1.00000
I12 I 0.99214 0.67278 0.19232 1.00000
I13 I 0.41804 0.60033 0.52501 1.00000
I14 I 0.69827 0.03259 0.15218 1.00000
I15 I 0.31622 0.79420 0.57024 1.00000
I16 I 0.18378 0.29420 0.42976 1.00000
I17 I 0.91804 0.89967 0.52501 1.00000
I18 I 0.58196 0.39967 0.47499 1.00000
I19 I 0.09893 0.93194 0.18013 1.00000
I20 I 0.22146 0.64397 0.86037 1.00000
I21 I 0.27854 0.14397 0.13963 1.00000
I22 I 0.49214 0.82722 0.19232 1.00000
I23 I 0.30173 0.96741 0.84782 1.00000
I24 I 0.00786 0.32722 0.80768 1.00000
