Mg4Zn7

Alexandria ALEX

Alex-ID: agm005249575 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Mg4Zn7

Alex-ID

agm005249575

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

936.11

Å³

晶胞参数 a

13.1808

晶胞参数 b

13.1807

晶胞参数 c

14.6615

α 角

77.21

β 角

77.21

γ 角

22.16

组成

元素组成（原子分数）

组成信息

化学式

Mg4Zn7

20.00 · 36.4%

35.00 · 63.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1291

eV/atom

校正后总能量

-83.7330

原始总能量

-83.7330

电子结构

间接带隙

0.0000

直接带隙

0.0419

费米能级态密度

12.7417

总磁矩

0.0000

μB

其他信息

原型 ID

A4B7_24_spg12

分解产物

Mg4Zn7

计算时间

2022-12-17 09:52:22.345280

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: agm005249575).

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 agm005249575
data_agm005249575
_cell_length_a     13.18075
_cell_length_b     13.18073
_cell_length_c     14.66150
_cell_angle_alpha  77.21120
_cell_angle_beta   77.21140
_cell_angle_gamma  22.16239
_cell_volume       936.11407
_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 0.12432 0.12443 0.89770 1.00000
  Mg2 Mg 0.96464 0.96470 0.71327 1.00000
  Mg3 Mg 0.69370 0.69373 0.35083 1.00000
  Mg4 Mg 0.55673 0.55687 0.95180 1.00000
  Mg5 Mg 0.51457 0.51460 0.60003 1.00000
  Mg6 Mg 0.21287 0.21287 0.02572 1.00000
  Mg7 Mg 0.63971 0.63975 0.57407 1.00000
  Mg8 Mg 0.44099 0.44109 0.04512 1.00000
  Mg9 Mg 0.17712 0.17717 0.67513 1.00000
  Mg10 Mg 0.48236 0.48242 0.39815 1.00000
  Mg11 Mg 0.30348 0.30352 0.64708 1.00000
  Mg12 Mg 0.82039 0.82046 0.32280 1.00000
  Mg13 Mg 0.99275 0.99295 0.90377 1.00000
  Mg14 Mg 0.15776 0.15779 0.24845 1.00000
  Mg15 Mg 0.83943 0.83945 0.74968 1.00000
  Mg16 Mg 0.35720 0.35728 0.42427 1.00000
  Mg17 Mg 0.87349 0.87353 0.10030 1.00000
  Mg18 Mg 0.78504 0.78501 0.97216 1.00000
  Mg19 Mg 0.03242 0.03249 0.28450 1.00000
  Mg20 Mg 0.00459 0.00473 0.09389 1.00000
  Zn1 Zn 0.07634 0.07630 0.59049 1.00000
  Zn2 Zn 0.48086 0.48101 0.81886 1.00000
  Zn3 Zn 0.74119 0.74121 0.66155 1.00000
  Zn4 Zn 0.68085 0.17613 0.24726 1.00000
  Zn5 Zn 0.16449 0.65629 0.57501 1.00000
  Zn6 Zn 0.82140 0.31664 0.75040 1.00000
  Zn7 Zn 0.99844 0.49866 0.49891 1.00000
  Zn8 Zn 0.92078 0.92086 0.40738 1.00000
  Zn9 Zn 0.31168 0.31168 0.86042 1.00000
  Zn10 Zn 0.34092 0.83260 0.42287 1.00000
  Zn11 Zn 0.98586 0.47985 0.82372 1.00000
  Zn12 Zn 0.66907 0.66910 0.96072 1.00000
  Zn13 Zn 0.16727 0.16731 0.46397 1.00000
  Zn14 Zn 0.59552 0.59558 0.26509 1.00000
  Zn15 Zn 0.51650 0.51663 0.17868 1.00000
  Zn16 Zn 0.68587 0.68589 0.13748 1.00000
  Zn17 Zn 0.34626 0.86142 0.09694 1.00000
  Zn18 Zn 0.65627 0.16453 0.57502 1.00000
  Zn19 Zn 0.17601 0.68097 0.24725 1.00000
  Zn20 Zn 0.82982 0.82990 0.53400 1.00000
  Zn21 Zn 0.65124 0.13623 0.90086 1.00000
  Zn22 Zn 0.83260 0.34092 0.42285 1.00000
  Zn23 Zn 0.49856 0.99854 0.49893 1.00000
  Zn24 Zn 0.64975 0.64978 0.78411 1.00000
  Zn25 Zn 0.47985 0.98586 0.82372 1.00000
  Zn26 Zn 0.86132 0.34635 0.09694 1.00000
  Zn27 Zn 0.34768 0.34774 0.21394 1.00000
  Zn28 Zn 0.13617 0.65130 0.90087 1.00000
  Zn29 Zn 0.40180 0.40185 0.73275 1.00000
  Zn30 Zn 0.51780 0.01171 0.17405 1.00000
  Zn31 Zn 0.31643 0.82163 0.75049 1.00000
  Zn32 Zn 0.99858 0.99859 0.49886 1.00000
  Zn33 Zn 0.01175 0.51774 0.17401 1.00000
  Zn34 Zn 0.32866 0.32860 0.03718 1.00000
  Zn35 Zn 0.25607 0.25613 0.33629 1.00000

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