Cs2PrH9
Alexandria ALEXAlex-ID: agm101565375 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_750_spg1
CsH3 PrH3
2025-05-19 17:56:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101565375).
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
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# CIF generated by HEAS from Alexandria entry agm101565375
data_agm101565375
_cell_length_a 3.89341
_cell_length_b 7.46882
_cell_length_c 7.86131
_cell_angle_alpha 58.21706
_cell_angle_beta 89.60331
_cell_angle_gamma 89.85541
_cell_volume 194.31679
_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
Cs1 Cs 0.26666 0.63851 0.74101 1.00000
Cs2 Cs 0.26847 0.36521 0.37798 1.00000
Pr1 Pr 0.77156 0.00201 0.17339 1.00000
H1 H 0.27098 0.82428 0.16948 1.00000
H2 H 0.76728 0.66206 0.44202 1.00000
H3 H 0.76972 0.34168 0.10252 1.00000
H4 H 0.62212 0.21109 0.79189 1.00000
H5 H 0.80814 0.21207 0.75822 1.00000
H6 H 0.27307 0.17919 0.98814 1.00000
H7 H 0.61230 0.78528 0.01129 1.00000
H8 H 0.77323 0.00174 0.46386 1.00000
H9 H 0.79648 0.77690 0.98019 1.00000
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