MnH3Pt
Alexandria ALEXAlex-ID: agm007408705 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5947_spg63
H10Pt MnH2 MnPt
2024-03-26 03:09:37.803928
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007408705).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007408705
data_agm007408705
_cell_length_a 4.38807
_cell_length_b 5.64565
_cell_length_c 7.20281
_cell_angle_alpha 71.50148
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 169.21924
_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 0.75038 0.73441 0.31613 1.00000
Mn2 Mn 0.24962 0.26559 0.68387 1.00000
Mn3 Mn 0.25038 0.26559 0.18387 1.00000
Mn4 Mn 0.74962 0.73441 0.81613 1.00000
H1 H 0.24767 0.83754 0.29057 1.00000
H2 H 0.75233 0.16246 0.70943 1.00000
H3 H 0.74767 0.16246 0.20943 1.00000
H4 H 0.25233 0.83754 0.79057 1.00000
H5 H 0.52647 0.61912 0.59439 1.00000
H6 H 0.47353 0.38088 0.40561 1.00000
H7 H 0.02647 0.38088 0.90561 1.00000
H8 H 0.97353 0.61912 0.09439 1.00000
H9 H 0.97426 0.61837 0.59665 1.00000
H10 H 0.02574 0.38163 0.40335 1.00000
H11 H 0.47426 0.38163 0.90335 1.00000
H12 H 0.52574 0.61837 0.09665 1.00000
Pt1 Pt 0.25002 0.83638 0.54072 1.00000
Pt2 Pt 0.74998 0.16362 0.45928 1.00000
Pt3 Pt 0.75002 0.16362 0.95928 1.00000
Pt4 Pt 0.24998 0.83638 0.04072 1.00000
获取直接链接