Mg5Zn5Rh2

Alexandria ALEX

Alex-ID: agm005656236 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Mg5Zn5Rh2

Alex-ID

agm005656236

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

206.28

Å³

晶胞参数 a

4.4405

晶胞参数 b

4.4405

晶胞参数 c

12.3811

α 角

78.20

β 角

78.20

γ 角

60.42

组成

元素组成（原子分数）

组成信息

化学式

Mg5Zn5Rh2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0880

eV/atom

形成能

-0.2647

eV/atom

校正后总能量

-32.2435

原始总能量

-32.2435

电子结构

间接带隙

0.0000

直接带隙

0.0553

费米能级态密度

3.6747

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_134_spg12

分解产物

Mg2Zn3Rh Mg4ZnRh

计算时间

2023-06-19 03:15:41.369418

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: agm005656236).

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

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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 agm005656236
data_agm005656236
_cell_length_a     4.44048
_cell_length_b     4.44048
_cell_length_c     12.38110
_cell_angle_alpha  78.19957
_cell_angle_beta   78.19956
_cell_angle_gamma  60.42160
_cell_volume       206.28368
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.30830 0.30830 0.09627 1.00000
  Mg3 Mg 0.23046 0.23046 0.33157 1.00000
  Mg4 Mg 0.76954 0.76954 0.66843 1.00000
  Mg5 Mg 0.69170 0.69170 0.90373 1.00000
  Zn1 Zn 0.86054 0.86054 0.43002 1.00000
  Zn2 Zn 0.39363 0.39363 0.79043 1.00000
  Zn3 Zn 0.60637 0.60637 0.20957 1.00000
  Zn4 Zn 0.13946 0.13946 0.56998 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.05861 0.05861 0.78898 1.00000
  Rh2 Rh 0.94139 0.94139 0.21102 1.00000

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