Pr2NdH2
Alexandria ALEXAlex-ID: agm005890565 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_104_spg194
PrNd2 PrNd3H8 Pr
2023-07-09 22:21:55.543827
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005890565).
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 agm005890565
data_agm005890565
_cell_length_a 3.76130
_cell_length_b 3.76130
_cell_length_c 17.70544
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 216.92691
_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 0.33333 0.66667 0.58553 1.00000
Pr2 Pr 0.66667 0.33333 0.08553 1.00000
Pr3 Pr 0.66667 0.33333 0.41447 1.00000
Pr4 Pr 0.33333 0.66667 0.91447 1.00000
Nd1 Nd 0.33333 0.66667 0.25000 1.00000
Nd2 Nd 0.66667 0.33333 0.75000 1.00000
H1 H 0.00000 0.00000 0.16979 1.00000
H2 H 0.00000 0.00000 0.66979 1.00000
H3 H 0.00000 0.00000 0.83021 1.00000
H4 H 0.00000 0.00000 0.33021 1.00000
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