HfMn(CuH4)2
Alexandria ALEXAlex-ID: agm007304545 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_13_spg5
HfMnH5 Cu CuH4
2024-02-09 08:31:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007304545).
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 agm007304545
data_agm007304545
_cell_length_a 3.23870
_cell_length_b 5.06272
_cell_length_c 5.60809
_cell_angle_alpha 83.15908
_cell_angle_beta 90.03311
_cell_angle_gamma 71.29889
_cell_volume 86.40548
_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
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.70100 0.59928 0.82184 1.00000
Cu2 Cu 0.29900 0.40072 0.17816 1.00000
H1 H 0.12975 0.74170 0.23164 1.00000
H2 H 0.85616 0.28664 0.17027 1.00000
H3 H 0.50397 0.99207 0.16127 1.00000
H4 H 0.87025 0.25830 0.76836 1.00000
H5 H 0.14384 0.71336 0.82973 1.00000
H6 H 0.49603 0.00793 0.83873 1.00000
H7 H 0.63358 0.73354 0.52252 1.00000
H8 H 0.36642 0.26646 0.47748 1.00000
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