PrMn(CuH4)2
Alexandria ALEXAlex-ID: agm007271102 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_13_spg5
PrMnH6 Cu CuH4
2024-02-09 12:58:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007271102).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007271102
data_agm007271102
_cell_length_a 4.08548
_cell_length_b 4.45702
_cell_length_c 6.46775
_cell_angle_alpha 87.89233
_cell_angle_beta 96.49224
_cell_angle_gamma 117.50272
_cell_volume 103.77616
_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 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.71618 0.38960 0.83037 1.00000
Cu2 Cu 0.28382 0.61040 0.16963 1.00000
H1 H 0.76110 0.72796 0.17589 1.00000
H2 H 0.81563 0.24080 0.06925 1.00000
H3 H 0.31118 0.21296 0.19869 1.00000
H4 H 0.23890 0.27204 0.82411 1.00000
H5 H 0.18437 0.75920 0.93075 1.00000
H6 H 0.68882 0.78704 0.80131 1.00000
H7 H 0.68665 0.34318 0.57007 1.00000
H8 H 0.31335 0.65682 0.42993 1.00000
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