MgZr2Ru2Rh

Alexandria ALEX

Alex-ID: agm046855729 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

MgZr2Ru2Rh

Alex-ID

agm046855729

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

100.90

Å³

晶胞参数 a

4.6062

晶胞参数 b

4.6062

晶胞参数 c

5.4915

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

MgZr2Ru2Rh

1.00 · 16.7%

2.00 · 33.3%

1.00 · 16.7%

能量与稳定性

凸包上方能量

0.0291

eV/atom

形成能

-0.6032

eV/atom

校正后总能量

-48.2131

原始总能量

-48.2131

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.7881

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2_308_spg164

分解产物

Mg2ZrRh3 MgZr5Ru6

计算时间

2025-04-15 19:46:38

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: agm046855729).

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 agm046855729
data_agm046855729
_cell_length_a     4.60622
_cell_length_b     4.60622
_cell_length_c     5.49151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       100.90489
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.33333 0.66667 0.31638 1.00000
  Zr2 Zr 0.66667 0.33333 0.68362 1.00000
  Ru1 Ru 0.33333 0.66667 0.82065 1.00000
  Ru2 Ru 0.66667 0.33333 0.17935 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000

获取直接链接