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MnH6RuAu

Alexandria ALEX

Alex-ID: agm007664313 · 空间群: C2 (#5)

基础信息

化学式
MnH6RuAu
Alex-ID
agm007664313
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
92.33
ų
晶胞参数 a
4.7454
Å
晶胞参数 b
4.7454
Å
晶胞参数 c
4.8149
Å
α 角
77.97
°
β 角
77.97
°
γ 角
113.09
°

组成

元素组成(原子分数)
组成信息
化学式
MnH6RuAu
Mn
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%
Au
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1804
eV/atom
形成能
0.1327
eV/atom
校正后总能量
-39.9668
eV
原始总能量
-39.9668
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
1.2736
总磁矩
4.8515
μB

其他信息

原型 ID

ABCD6_125_spg5

分解产物

Mn2H3Ru MnAu4 H6Au Ru

计算时间

2024-03-15 22:26:55.920369

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007664313).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007664313
data_agm007664313
_cell_length_a     4.74536
_cell_length_b     4.74536
_cell_length_c     4.81495
_cell_angle_alpha  77.96939
_cell_angle_beta   77.96939
_cell_angle_gamma  113.09138
_cell_volume       92.33412
_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 0.00122 0.99878 0.00000 1.00000
  H1 H 0.46695 0.81853 0.56188 1.00000
  H2 H 0.18147 0.53305 0.43812 1.00000
  H3 H 0.80366 0.66007 0.41318 1.00000
  H4 H 0.36875 0.08183 0.13156 1.00000
  H5 H 0.33993 0.19634 0.58682 1.00000
  H6 H 0.91817 0.63125 0.86844 1.00000
  Ru1 Ru 0.13950 0.86050 0.50000 1.00000
  Au1 Au 0.78026 0.21974 0.50000 1.00000
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