Ca3Pr2Nd
Alexandria ALEXAlex-ID: agm016564537 · 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
AB2C3_1201_spg12
PrNd2 Ca Pr
2025-04-13 13:25:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016564537).
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 agm016564537
data_agm016564537
_cell_length_a 9.93131
_cell_length_b 9.93131
_cell_length_c 10.75066
_cell_angle_alpha 57.94572
_cell_angle_beta 122.05428
_cell_angle_gamma 148.66723
_cell_volume 460.06485
_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 0.75070 0.24930 0.63037 1.00000
Ca2 Ca 0.91682 0.08318 0.54789 1.00000
Ca3 Ca 0.58338 0.41662 0.71480 1.00000
Ca4 Ca 0.24930 0.75070 0.36963 1.00000
Ca5 Ca 0.41662 0.58338 0.28520 1.00000
Ca6 Ca 0.08318 0.91682 0.45211 1.00000
Pr1 Pr 0.74546 0.25454 0.11336 1.00000
Pr2 Pr 0.25454 0.74546 0.88664 1.00000
Pr3 Pr 0.08419 0.91581 0.96750 1.00000
Pr4 Pr 0.91581 0.08419 0.03250 1.00000
Nd1 Nd 0.58027 0.41973 0.19080 1.00000
Nd2 Nd 0.41973 0.58027 0.80920 1.00000
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