Mg2Be2ZnRh5

Alexandria ALEX

Alex-ID: agm005141887 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Mg2Be2ZnRh5

Alex-ID

agm005141887

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

270.74

Å³

晶胞参数 a

3.0397

晶胞参数 b

9.4376

晶胞参数 c

9.4376

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg2Be2ZnRh5

4.00 · 20.0%

2.00 · 10.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0270

eV/atom

形成能

-0.4905

eV/atom

校正后总能量

-107.1651

原始总能量

-107.1651

电子结构

间接带隙

0.0000

直接带隙

0.0076

费米能级态密度

14.6093

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

Mg2ZnRh3 BeRh

计算时间

2022-07-14 15:23:11.901682

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: agm005141887).

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 agm005141887
data_agm005141887
_cell_length_a     3.03967
_cell_length_b     9.43761
_cell_length_c     9.43761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.73859
_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 0.67459 0.17459 1.00000
  Mg2 Mg 0.00000 0.32541 0.82541 1.00000
  Mg3 Mg 0.00000 0.17459 0.32541 1.00000
  Mg4 Mg 0.00000 0.82541 0.67459 1.00000
  Be1 Be 0.00000 0.12610 0.62610 1.00000
  Be2 Be 0.00000 0.87390 0.37390 1.00000
  Be3 Be 0.00000 0.62610 0.87390 1.00000
  Be4 Be 0.00000 0.37390 0.12610 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.20858 0.06945 1.00000
  Rh2 Rh 0.50000 0.79142 0.93055 1.00000
  Rh3 Rh 0.50000 0.06945 0.79142 1.00000
  Rh4 Rh 0.50000 0.70858 0.43055 1.00000
  Rh5 Rh 0.50000 0.93055 0.20858 1.00000
  Rh6 Rh 0.50000 0.29142 0.56945 1.00000
  Rh7 Rh 0.50000 0.56945 0.70858 1.00000
  Rh8 Rh 0.50000 0.43055 0.29142 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000

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