PrNd2(I2Cl)3
Alexandria ALEXAlex-ID: agm071533503 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_653_spg212
NdI3 PrCl3
2024-09-09 13:30:29.194654
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071533503).
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 agm071533503
data_agm071533503
_cell_length_a 12.86372
_cell_length_b 12.86372
_cell_length_c 12.86372
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2128.62562
_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 0.12500 0.12500 0.12500 1.00000
Pr2 Pr 0.37500 0.87500 0.62500 1.00000
Pr3 Pr 0.87500 0.62500 0.37500 1.00000
Pr4 Pr 0.62500 0.37500 0.87500 1.00000
Nd1 Nd 0.78354 0.78354 0.78354 1.00000
Nd2 Nd 0.71646 0.21646 0.28354 1.00000
Nd3 Nd 0.21646 0.28354 0.71646 1.00000
Nd4 Nd 0.28354 0.71646 0.21646 1.00000
Nd5 Nd 0.03354 0.53354 0.96646 1.00000
Nd6 Nd 0.46646 0.46646 0.46646 1.00000
Nd7 Nd 0.53354 0.96646 0.03354 1.00000
Nd8 Nd 0.96646 0.03354 0.53354 1.00000
I1 I 0.88062 0.13139 0.12229 1.00000
I2 I 0.61938 0.86861 0.62229 1.00000
I3 I 0.11938 0.63139 0.37771 1.00000
I4 I 0.38062 0.36861 0.87771 1.00000
I5 I 0.12229 0.88062 0.13139 1.00000
I6 I 0.62229 0.61938 0.86861 1.00000
I7 I 0.37771 0.11938 0.63139 1.00000
I8 I 0.87771 0.38062 0.36861 1.00000
I9 I 0.13139 0.12229 0.88062 1.00000
I10 I 0.86861 0.62229 0.61938 1.00000
I11 I 0.63139 0.37771 0.11938 1.00000
I12 I 0.36861 0.87771 0.38062 1.00000
I13 I 0.38139 0.63062 0.62771 1.00000
I14 I 0.11861 0.36938 0.12771 1.00000
I15 I 0.88139 0.86938 0.37229 1.00000
I16 I 0.61861 0.13062 0.87229 1.00000
I17 I 0.13062 0.87229 0.61861 1.00000
I18 I 0.86938 0.37229 0.88139 1.00000
I19 I 0.36938 0.12771 0.11861 1.00000
I20 I 0.63062 0.62771 0.38139 1.00000
I21 I 0.37229 0.88139 0.86938 1.00000
I22 I 0.87229 0.61861 0.13062 1.00000
I23 I 0.62771 0.38139 0.63062 1.00000
I24 I 0.12771 0.11861 0.36938 1.00000
Cl1 Cl 0.62500 0.03290 0.21710 1.00000
Cl2 Cl 0.87500 0.96710 0.71710 1.00000
Cl3 Cl 0.37500 0.53290 0.28290 1.00000
Cl4 Cl 0.12500 0.46710 0.78290 1.00000
Cl5 Cl 0.21710 0.62500 0.03290 1.00000
Cl6 Cl 0.71710 0.87500 0.96710 1.00000
Cl7 Cl 0.28290 0.37500 0.53290 1.00000
Cl8 Cl 0.78290 0.12500 0.46710 1.00000
Cl9 Cl 0.03290 0.21710 0.62500 1.00000
Cl10 Cl 0.96710 0.71710 0.87500 1.00000
Cl11 Cl 0.53290 0.28290 0.37500 1.00000
Cl12 Cl 0.46710 0.78290 0.12500 1.00000
