Mg7ZnHg4

Alexandria ALEX

Alex-ID: agm006089290 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mg7ZnHg4

Alex-ID

agm006089290

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

264.30

Å³

晶胞参数 a

5.3306

晶胞参数 b

7.5864

晶胞参数 c

8.7506

α 角

76.74

β 角

81.52

γ 角

50.11

组成

元素组成（原子分数）

组成信息

化学式

Mg7ZnHg4

7.00 · 58.3%

1.00 · 8.3%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0910

eV/atom

形成能

-0.0898

eV/atom

校正后总能量

-14.9617

原始总能量

-14.9617

电子结构

间接带隙

0.0000

直接带隙

0.0329

费米能级态密度

3.7942

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C7_300_spg2

分解产物

Mg5Hg3 Mg4Zn7 MgHg

计算时间

2023-08-14 06:40:36.820238

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: agm006089290).

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 agm006089290
data_agm006089290
_cell_length_a     5.33064
_cell_length_b     7.58641
_cell_length_c     8.75060
_cell_angle_alpha  76.73555
_cell_angle_beta   81.51703
_cell_angle_gamma  50.11440
_cell_volume       264.29556
_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 0.77070 0.51923 0.89096 1.00000
  Mg2 Mg 0.22930 0.48077 0.10904 1.00000
  Mg3 Mg 0.11057 0.10298 0.68357 1.00000
  Mg4 Mg 0.88943 0.89702 0.31643 1.00000
  Mg5 Mg 0.58632 0.65244 0.53031 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.41368 0.34756 0.46969 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.57234 0.61148 0.20998 1.00000
  Hg2 Hg 0.42766 0.38852 0.79002 1.00000
  Hg3 Hg 0.81461 0.86839 0.66280 1.00000
  Hg4 Hg 0.18539 0.13161 0.33720 1.00000

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