MnH3Au
Alexandria ALEXAlex-ID: agm007408337 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4458_spg14
H6Au MnH2 MnAu4
2024-02-09 05:00:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007408337).
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 agm007408337
data_agm007408337
_cell_length_a 4.53858
_cell_length_b 6.32047
_cell_length_c 6.06325
_cell_angle_alpha 75.96553
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 168.73832
_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
Mn1 Mn 0.74985 0.44370 0.63836 1.00000
Mn2 Mn 0.25015 0.55630 0.36164 1.00000
Mn3 Mn 0.24985 0.55630 0.86164 1.00000
Mn4 Mn 0.75015 0.44370 0.13836 1.00000
H1 H 0.94780 0.38221 0.40055 1.00000
H2 H 0.05220 0.61779 0.59945 1.00000
H3 H 0.44780 0.61779 0.09945 1.00000
H4 H 0.55220 0.38221 0.90055 1.00000
H5 H 0.55208 0.38170 0.40831 1.00000
H6 H 0.44792 0.61830 0.59169 1.00000
H7 H 0.05208 0.61830 0.09169 1.00000
H8 H 0.94792 0.38170 0.90831 1.00000
H9 H 0.80912 0.14549 0.71347 1.00000
H10 H 0.19088 0.85451 0.28653 1.00000
H11 H 0.30912 0.85451 0.78653 1.00000
H12 H 0.69088 0.14549 0.21347 1.00000
Au1 Au 0.26508 0.14854 0.21276 1.00000
Au2 Au 0.73492 0.85146 0.78724 1.00000
Au3 Au 0.76508 0.85146 0.28724 1.00000
Au4 Au 0.23492 0.14854 0.71276 1.00000
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