Mg3As4Ru3

Alexandria ALEX

Alex-ID: agm008459936 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式

Mg3As4Ru3

Alex-ID

agm008459936

元素数

位点数

空间群

I-43d (#220)

晶系

cubic

体积

367.69

Å³

晶胞参数 a

7.8169

晶胞参数 b

7.8169

晶胞参数 c

7.8169

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

Mg3As4Ru3

6.00 · 30.0%

8.00 · 40.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.1998

eV/atom

形成能

-0.2390

eV/atom

校正后总能量

-107.1989

原始总能量

-107.1989

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.3691

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

MgAsRu As2Ru Mg3As2

计算时间

2024-03-06 16:56:22.295725

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: agm008459936).

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 agm008459936
data_agm008459936
_cell_length_a     7.81692
_cell_length_b     7.81692
_cell_length_c     7.81692
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       367.69280
_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 0.87500 0.12500 0.75000 1.00000
  Mg2 Mg 0.62500 0.37500 0.25000 1.00000
  Mg3 Mg 0.25000 0.62500 0.37500 1.00000
  Mg4 Mg 0.75000 0.87500 0.12500 1.00000
  Mg5 Mg 0.12500 0.75000 0.87500 1.00000
  Mg6 Mg 0.37500 0.25000 0.62500 1.00000
  As1 As 0.36992 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.36992 1.00000
  As3 As 0.13008 0.13008 0.13008 1.00000
  As4 As 0.86992 0.50000 0.00000 1.00000
  As5 As 0.00000 0.36992 0.50000 1.00000
  As6 As 0.50000 0.00000 0.86992 1.00000
  As7 As 0.00000 0.86992 0.50000 1.00000
  As8 As 0.63008 0.63008 0.63008 1.00000
  Ru1 Ru 0.37500 0.62500 0.75000 1.00000
  Ru2 Ru 0.12500 0.87500 0.25000 1.00000
  Ru3 Ru 0.25000 0.12500 0.87500 1.00000
  Ru4 Ru 0.75000 0.37500 0.62500 1.00000
  Ru5 Ru 0.62500 0.75000 0.37500 1.00000
  Ru6 Ru 0.87500 0.25000 0.12500 1.00000

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