Mg4Zr8Cd

Alexandria ALEX

Alex-ID: agm097433748 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Mg4Zr8Cd

Alex-ID

agm097433748

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

293.25

Å³

晶胞参数 a

3.1405

晶胞参数 b

10.6482

晶胞参数 c

10.1659

α 角

61.06

β 角

90.03

γ 角

81.55

组成

元素组成（原子分数）

组成信息

化学式

Mg4Zr8Cd

4.00 · 30.8%

8.00 · 61.5%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.1029

eV/atom

形成能

0.0534

eV/atom

校正后总能量

-74.9933

原始总能量

-74.9932

电子结构

间接带隙

0.0000

直接带隙

0.0475

费米能级态密度

15.5921

总磁矩

0.0003

μB

其他信息

原型 ID

AB4C8_1676_spg1

分解产物

Mg3Zr4 Mg3Zr4Cd Zr

计算时间

2025-06-16 18:24:02

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: agm097433748).

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 agm097433748
data_agm097433748
_cell_length_a     3.14047
_cell_length_b     10.64822
_cell_length_c     10.16588
_cell_angle_alpha  61.05710
_cell_angle_beta   90.03380
_cell_angle_gamma  81.54847
_cell_volume       293.24984
_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 0.07369 0.16005 0.83561 1.00000
  Mg2 Mg 0.89764 0.51283 0.00792 1.00000
  Mg3 Mg 0.96151 0.38575 0.51717 1.00000
  Mg4 Mg 0.14439 0.01681 0.38193 1.00000
  Zr1 Zr 0.54224 0.22316 0.06828 1.00000
  Zr2 Zr 0.34711 0.61399 0.22456 1.00000
  Zr3 Zr 0.27138 0.76492 0.72768 1.00000
  Zr4 Zr 0.62522 0.05691 0.61972 1.00000
  Zr5 Zr 0.79792 0.71122 0.46439 1.00000
  Zr6 Zr 0.50373 0.29950 0.30840 1.00000
  Zr7 Zr 0.41822 0.47245 0.73728 1.00000
  Zr8 Zr 0.72777 0.85173 0.94704 1.00000
  Cd1 Cd 0.18918 0.93067 0.16003 1.00000

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