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MnHRuAu

Alexandria ALEX

Alex-ID: agm002080353 · 空间群: Cm (#8)

基础信息

化学式
MnHRuAu
Alex-ID
agm002080353
元素数
4
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
97.02
ų
晶胞参数 a
7.4693
Å
晶胞参数 b
2.7660
Å
晶胞参数 c
4.8349
Å
α 角
90.00
°
β 角
103.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnHRuAu
Mn
2.00 · 25.0%
H
2.00 · 25.0%
Ru
2.00 · 25.0%
Au
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3710
eV/atom
形成能
0.2970
eV/atom
校正后总能量
-47.5492
eV
原始总能量
-47.5492
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
5.5660
总磁矩
2.7640
μB

其他信息

原型 ID

ABCD_810_spg8

分解产物

Mn2H3Ru MnAu4 Ru MnAu2

计算时间

2021-11-09 08:51:29.661563

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: agm002080353).

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 agm002080353
data_agm002080353
_cell_length_a     7.46930
_cell_length_b     2.76604
_cell_length_c     4.83490
_cell_angle_alpha  90.00000
_cell_angle_beta   103.75936
_cell_angle_gamma  90.00000
_cell_volume       97.02437
_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 0.51144 0.00000 0.77630 1.00000
  Mn2 Mn 0.51144 0.50000 0.27630 1.00000
  H1 H 0.43479 0.00000 0.08058 1.00000
  H2 H 0.43479 0.50000 0.58058 1.00000
  Ru1 Ru 0.80958 0.00000 0.86127 1.00000
  Ru2 Ru 0.80958 0.50000 0.36127 1.00000
  Au1 Au 0.14948 0.00000 0.31163 1.00000
  Au2 Au 0.14948 0.50000 0.81163 1.00000
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