PrMnH8
Alexandria ALEXAlex-ID: agm080973702 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8_48_spg160
PrMnH6 H2
2025-02-26 17:52:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080973702).
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 agm080973702
data_agm080973702
_cell_length_a 4.86416
_cell_length_b 4.57074
_cell_length_c 4.57006
_cell_angle_alpha 90.00012
_cell_angle_beta 118.00871
_cell_angle_gamma 118.02032
_cell_volume 75.95112
_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 0.05722 0.97863 0.07862 1.00000
Mn1 Mn 0.87913 0.38954 0.48954 1.00000
H1 H 0.63892 0.06739 0.57124 1.00000
H2 H 0.12668 0.51345 0.33210 1.00000
H3 H 0.12758 0.23305 0.61366 1.00000
H4 H 0.63889 0.47115 0.57154 1.00000
H5 H 0.12677 0.51334 0.89442 1.00000
H6 H 0.63882 0.06757 0.16746 1.00000
H7 H 0.63881 0.47148 0.16775 1.00000
H8 H 0.12717 0.79440 0.61367 1.00000
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