Pr3Nd8Tm3
Alexandria ALEXAlex-ID: agm005692245 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_31_spg71
PrNd2 NdTm2 Nd
2023-06-29 10:52:05.006591
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692245).
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 agm005692245
data_agm005692245
_cell_length_a 5.77564
_cell_length_b 9.87299
_cell_length_c 9.87297
_cell_angle_alpha 102.40573
_cell_angle_beta 73.00373
_cell_angle_gamma 73.00375
_cell_volume 486.33701
_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 0.50000 0.00000 0.00000 1.00000
Pr2 Pr 0.00000 0.81989 0.18011 1.00000
Pr3 Pr 1.00000 0.18011 0.81989 1.00000
Nd1 Nd 0.65953 0.11970 0.56055 1.00000
Nd2 Nd 0.34047 0.88030 0.43945 1.00000
Nd3 Nd 0.65953 0.56054 0.11970 1.00000
Nd4 Nd 0.34047 0.43946 0.88030 1.00000
Nd5 Nd 0.83755 0.76545 0.56026 1.00000
Nd6 Nd 0.16245 0.23455 0.43974 1.00000
Nd7 Nd 0.83755 0.56026 0.76545 1.00000
Nd8 Nd 0.16245 0.43974 0.23455 1.00000
Tm1 Tm 0.50000 0.50000 0.50000 1.00000
Tm2 Tm 0.79911 0.20057 0.20057 1.00000
Tm3 Tm 0.20089 0.79943 0.79943 1.00000
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