Ca2Pr6Nd5
Alexandria ALEXAlex-ID: agm005659400 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C6_66_spg55
PrNd2 Ca Pr
2023-06-19 17:26:19.663673
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659400).
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 agm005659400
data_agm005659400
_cell_length_a 3.66262
_cell_length_b 12.32703
_cell_length_c 21.14610
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 954.73023
_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
Ca1 Ca 0.00000 0.33442 0.28468 1.00000
Ca2 Ca 0.00000 0.66558 0.71532 1.00000
Ca3 Ca 0.00000 0.83442 0.21532 1.00000
Ca4 Ca 0.00000 0.16558 0.78468 1.00000
Pr1 Pr 0.00000 0.07080 0.36193 1.00000
Pr2 Pr 0.00000 0.92920 0.63807 1.00000
Pr3 Pr 0.00000 0.57080 0.13807 1.00000
Pr4 Pr 0.00000 0.42920 0.86193 1.00000
Pr5 Pr 0.50000 0.31287 0.12215 1.00000
Pr6 Pr 0.50000 0.68713 0.87785 1.00000
Pr7 Pr 0.50000 0.81287 0.37785 1.00000
Pr8 Pr 0.50000 0.18713 0.62215 1.00000
Pr9 Pr 0.00000 0.55154 0.42288 1.00000
Pr10 Pr 0.00000 0.44846 0.57712 1.00000
Pr11 Pr 0.00000 0.05154 0.07712 1.00000
Pr12 Pr 0.00000 0.94846 0.92288 1.00000
Nd1 Nd 0.50000 0.29123 0.44784 1.00000
Nd2 Nd 0.50000 0.70877 0.55216 1.00000
Nd3 Nd 0.50000 0.79123 0.05216 1.00000
Nd4 Nd 0.50000 0.20877 0.94784 1.00000
Nd5 Nd 0.50000 0.59404 0.28003 1.00000
Nd6 Nd 0.50000 0.40596 0.71997 1.00000
Nd7 Nd 0.50000 0.09404 0.21997 1.00000
Nd8 Nd 0.50000 0.90596 0.78003 1.00000
Nd9 Nd 0.50000 0.50000 0.00000 1.00000
Nd10 Nd 0.50000 0.00000 0.50000 1.00000
