Mg8(InHg)3

Alexandria ALEX

Alex-ID: agm005691448 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Mg8(InHg)3

Alex-ID

agm005691448

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

364.76

Å³

晶胞参数 a

4.9241

晶胞参数 b

10.1288

晶胞参数 c

10.1275

α 角

48.43

β 角

76.20

γ 角

76.20

组成

元素组成（原子分数）

组成信息

化学式

Mg8(InHg)3

8.00 · 57.1%

3.00 · 21.4%

能量与稳定性

凸包上方能量

0.1943

eV/atom

形成能

0.0506

eV/atom

校正后总能量

-21.4400

原始总能量

-21.4400

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.4288

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C8_68_spg71

分解产物

Mg5Hg3 MgIn6 Mg4In3

计算时间

2023-06-30 23:37:18.334219

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: agm005691448).

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 agm005691448
data_agm005691448
_cell_length_a     4.92410
_cell_length_b     10.12880
_cell_length_c     10.12749
_cell_angle_alpha  48.43364
_cell_angle_beta   76.19836
_cell_angle_gamma  76.20003
_cell_volume       364.76045
_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 0.61695 0.12347 0.64722 1.00000
  Mg2 Mg 0.38305 0.87653 0.35278 1.00000
  Mg3 Mg 0.61698 0.64732 0.12331 1.00000
  Mg4 Mg 0.38302 0.35268 0.87669 1.00000
  Mg5 Mg 0.79391 0.88866 0.52193 1.00000
  Mg6 Mg 0.20609 0.11134 0.47807 1.00000
  Mg7 Mg 0.79394 0.52194 0.88860 1.00000
  Mg8 Mg 0.20606 0.47806 0.11140 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00001 0.75998 0.23999 1.00000
  In3 In 0.99999 0.24002 0.76001 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.72704 0.27291 0.27287 1.00000
  Hg3 Hg 0.27296 0.72709 0.72713 1.00000

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