Mg15Ru4

Alexandria ALEX

Alex-ID: agm073024974 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式

Mg15Ru4

Alex-ID

agm073024974

元素数

位点数

空间群

I-43d (#220)

晶系

cubic

体积

707.17

Å³

晶胞参数 a

9.7211

晶胞参数 b

9.7211

晶胞参数 c

9.7211

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

Mg15Ru4

30.00 · 78.9%

8.00 · 21.1%

能量与稳定性

凸包上方能量

0.0542

eV/atom

形成能

-0.0363

eV/atom

校正后总能量

-123.4241

原始总能量

-123.4241

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.0854

总磁矩

0.0000

μB

其他信息

原型 ID

A4B15_2_spg220

分解产物

Mg44Ru7 Mg3Ru2

计算时间

2024-10-20 09:36:23

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: agm073024974).

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 agm073024974
data_agm073024974
_cell_length_a     9.72112
_cell_length_b     9.72112
_cell_length_c     9.72112
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       707.17435
_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
  Mg1 Mg 0.88777 0.91853 0.72393 1.00000
  Mg2 Mg 0.25000 0.12500 0.87500 1.00000
  Mg3 Mg 0.58147 0.46924 0.80541 1.00000
  Mg4 Mg 0.46924 0.80541 0.58147 1.00000
  Mg5 Mg 0.16383 0.77607 0.69459 1.00000
  Mg6 Mg 0.53076 0.83617 0.11223 1.00000
  Mg7 Mg 0.61223 0.33617 0.03076 1.00000
  Mg8 Mg 0.30541 0.96924 0.08147 1.00000
  Mg9 Mg 0.83617 0.11223 0.53076 1.00000
  Mg10 Mg 0.33617 0.03076 0.61223 1.00000
  Mg11 Mg 0.72393 0.88777 0.91853 1.00000
  Mg12 Mg 0.38777 0.22393 0.41853 1.00000
  Mg13 Mg 0.12500 0.87500 0.25000 1.00000
  Mg14 Mg 0.91853 0.72393 0.88777 1.00000
  Mg15 Mg 0.37500 0.62500 0.75000 1.00000
  Mg16 Mg 0.19459 0.27607 0.66383 1.00000
  Mg17 Mg 0.27607 0.66383 0.19459 1.00000
  Mg18 Mg 0.66383 0.19459 0.27607 1.00000
  Mg19 Mg 0.41853 0.38777 0.22393 1.00000
  Mg20 Mg 0.87500 0.25000 0.12500 1.00000
  Mg21 Mg 0.77607 0.69459 0.16383 1.00000
  Mg22 Mg 0.69459 0.16383 0.77607 1.00000
  Mg23 Mg 0.08147 0.30541 0.96924 1.00000
  Mg24 Mg 0.03076 0.61223 0.33617 1.00000
  Mg25 Mg 0.22393 0.41853 0.38777 1.00000
  Mg26 Mg 0.80541 0.58147 0.46924 1.00000
  Mg27 Mg 0.11223 0.53076 0.83617 1.00000
  Mg28 Mg 0.75000 0.37500 0.62500 1.00000
  Mg29 Mg 0.96924 0.08147 0.30541 1.00000
  Mg30 Mg 0.62500 0.75000 0.37500 1.00000
  Ru1 Ru 0.58498 0.58498 0.58498 1.00000
  Ru2 Ru 0.91502 0.50000 0.00000 1.00000
  Ru3 Ru 0.08498 0.08498 0.08498 1.00000
  Ru4 Ru 0.00000 0.41502 0.50000 1.00000
  Ru5 Ru 0.00000 0.91502 0.50000 1.00000
  Ru6 Ru 0.41502 0.50000 0.00000 1.00000
  Ru7 Ru 0.50000 0.00000 0.41502 1.00000
  Ru8 Ru 0.50000 0.00000 0.91502 1.00000

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