Mn6H19Ru4

Alexandria ALEX

Alex-ID: agm006372452 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式

Mn6H19Ru4

Alex-ID

agm006372452

元素数

位点数

空间群

I23 (#197)

晶系

cubic

体积

208.88

Å³

晶胞参数 a

6.4740

晶胞参数 b

6.4740

晶胞参数 c

6.4740

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Mn6H19Ru4

6.00 · 20.7%

19.00 · 65.5%

4.00 · 13.8%

能量与稳定性

凸包上方能量

0.1293

eV/atom

形成能

0.0681

eV/atom

校正后总能量

-151.6998

原始总能量

-151.6998

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.7808

总磁矩

20.4914

μB

其他信息

原型 ID

A4B6C19_1_spg197

分解产物

Mn(H4Ru)2 Mn2H3Ru MnH2

计算时间

2024-07-09 12:56:48.897776

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: agm006372452).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006372452
data_agm006372452
_cell_length_a     6.47402
_cell_length_b     6.47402
_cell_length_c     6.47402
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       208.88116
_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 0.32789 0.82789 0.50000 1.00000
  Mn2 Mn 0.67211 0.17211 0.50000 1.00000
  Mn3 Mn 0.82789 0.50000 0.32789 1.00000
  Mn4 Mn 0.17211 0.50000 0.67211 1.00000
  Mn5 Mn 0.50000 0.32789 0.82789 1.00000
  Mn6 Mn 0.50000 0.67211 0.17211 1.00000
  H1 H 0.71282 0.71282 0.00000 1.00000
  H2 H 0.28718 0.28718 0.00000 1.00000
  H3 H 0.71282 0.00000 0.71282 1.00000
  H4 H 0.28718 0.00000 0.28718 1.00000
  H5 H 0.00000 0.71282 0.71282 1.00000
  H6 H 0.00000 0.28718 0.28718 1.00000
  H7 H 0.00000 0.00000 0.00000 1.00000
  H8 H 0.21809 0.60499 0.18724 1.00000
  H9 H 0.78191 0.96915 0.38690 1.00000
  H10 H 0.58225 0.39501 0.61310 1.00000
  H11 H 0.60499 0.18724 0.21809 1.00000
  H12 H 0.41775 0.03085 0.81276 1.00000
  H13 H 0.96915 0.38690 0.78191 1.00000
  H14 H 0.39501 0.61310 0.58225 1.00000
  H15 H 0.03085 0.81276 0.41775 1.00000
  H16 H 0.18724 0.21809 0.60499 1.00000
  H17 H 0.61310 0.58225 0.39501 1.00000
  H18 H 0.81276 0.41775 0.03085 1.00000
  H19 H 0.38690 0.78191 0.96915 1.00000
  Ru1 Ru 0.71476 0.71476 0.71476 1.00000
  Ru2 Ru 0.28524 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.28524 0.00000 1.00000
  Ru4 Ru 0.00000 0.00000 0.28524 1.00000

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