Mg3Ge5S12

Alexandria ALEX

Alex-ID: agm001817609 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Mg3Ge5S12

Alex-ID

agm001817609

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,673.28

Å³

晶胞参数 a

12.9538

晶胞参数 b

12.9538

晶胞参数 c

12.9538

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Mg3Ge5S12

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.1960

eV/atom

形成能

-0.8737

eV/atom

校正后总能量

-379.4977

原始总能量

-347.6516

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.8722

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

GeS Mg2GeS4 GeS2

计算时间

2021-07-24 04:04:09.343610

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: agm001817609).

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 agm001817609
data_agm001817609
_cell_length_a     12.95380
_cell_length_b     12.95380
_cell_length_c     12.95380
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1673.28296
_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 0.75000 0.37500 0.12500 1.00000
  Mg2 Mg 0.87500 0.75000 0.12500 1.00000
  Mg3 Mg 0.37500 0.75000 0.62500 1.00000
  Mg4 Mg 0.25000 0.12500 0.37500 1.00000
  Mg5 Mg 0.87500 0.12500 0.25000 1.00000
  Mg6 Mg 0.37500 0.62500 0.25000 1.00000
  Mg7 Mg 0.62500 0.37500 0.75000 1.00000
  Mg8 Mg 0.12500 0.87500 0.75000 1.00000
  Mg9 Mg 0.75000 0.87500 0.62500 1.00000
  Mg10 Mg 0.62500 0.25000 0.37500 1.00000
  Mg11 Mg 0.12500 0.25000 0.87500 1.00000
  Mg12 Mg 0.25000 0.62500 0.87500 1.00000
  Ge1 Ge 0.12500 0.37500 0.25000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.37500 0.25000 0.12500 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
  Ge6 Ge 0.50000 0.50000 0.00000 1.00000
  Ge7 Ge 0.12500 0.75000 0.37500 1.00000
  Ge8 Ge 0.75000 0.12500 0.87500 1.00000
  Ge9 Ge 0.75000 0.62500 0.37500 1.00000
  Ge10 Ge 0.37500 0.12500 0.75000 1.00000
  Ge11 Ge 0.62500 0.87500 0.25000 1.00000
  Ge12 Ge 0.50000 0.50000 0.50000 1.00000
  Ge13 Ge 0.50000 0.00000 0.00000 1.00000
  Ge14 Ge 0.00000 0.00000 0.50000 1.00000
  Ge15 Ge 0.25000 0.37500 0.62500 1.00000
  Ge16 Ge 0.25000 0.87500 0.12500 1.00000
  Ge17 Ge 0.00000 0.50000 0.50000 1.00000
  Ge18 Ge 0.87500 0.25000 0.62500 1.00000
  Ge19 Ge 0.62500 0.75000 0.87500 1.00000
  Ge20 Ge 0.87500 0.62500 0.75000 1.00000
  S1 S 0.71752 0.13058 0.03677 1.00000
  S2 S 0.31925 0.53677 0.40619 1.00000
  S3 S 0.96323 0.36942 0.28248 1.00000
  S4 S 0.53677 0.21752 0.13058 1.00000
  S5 S 0.58694 0.71752 0.68075 1.00000
  S6 S 0.96323 0.59381 0.18075 1.00000
  S7 S 0.31925 0.78248 0.41306 1.00000
  S8 S 0.09381 0.91306 0.13058 1.00000
  S9 S 0.59381 0.96323 0.68075 1.00000
  S10 S 0.71752 0.58694 0.18075 1.00000
  S11 S 0.78248 0.46323 0.36942 1.00000
  S12 S 0.81925 0.90619 0.03677 1.00000
  S13 S 0.13058 0.71752 0.53677 1.00000
  S14 S 0.36942 0.40619 0.08694 1.00000
  S15 S 0.08694 0.90619 0.36942 1.00000
  S16 S 0.41306 0.13058 0.59381 1.00000
  S17 S 0.08694 0.18075 0.21752 1.00000
  S18 S 0.46323 0.68075 0.09381 1.00000
  S19 S 0.81925 0.91306 0.28248 1.00000
  S20 S 0.13058 0.41306 0.09381 1.00000
  S21 S 0.36942 0.96323 0.78248 1.00000
  S22 S 0.59381 0.63058 0.41306 1.00000
  S23 S 0.90619 0.81925 0.53677 1.00000
  S24 S 0.78248 0.31925 0.91306 1.00000
  S25 S 0.40619 0.36942 0.58694 1.00000
  S26 S 0.09381 0.18075 0.46323 1.00000
  S27 S 0.21752 0.68075 0.08694 1.00000
  S28 S 0.18075 0.08694 0.71752 1.00000
  S29 S 0.63058 0.03677 0.21752 1.00000
  S30 S 0.86942 0.58694 0.90619 1.00000
  S31 S 0.53677 0.31925 0.90619 1.00000
  S32 S 0.58694 0.86942 0.40619 1.00000
  S33 S 0.91306 0.81925 0.78248 1.00000
  S34 S 0.91306 0.09381 0.63058 1.00000
  S35 S 0.86942 0.28248 0.46323 1.00000
  S36 S 0.18075 0.09381 0.96323 1.00000
  S37 S 0.63058 0.59381 0.91306 1.00000
  S38 S 0.40619 0.03677 0.31925 1.00000
  S39 S 0.28248 0.41306 0.81925 1.00000
  S40 S 0.21752 0.53677 0.63058 1.00000
  S41 S 0.90619 0.08694 0.86942 1.00000
  S42 S 0.68075 0.21752 0.58694 1.00000
  S43 S 0.46323 0.78248 0.86942 1.00000
  S44 S 0.03677 0.40619 0.81925 1.00000
  S45 S 0.41306 0.28248 0.31925 1.00000
  S46 S 0.03677 0.63058 0.71752 1.00000
  S47 S 0.68075 0.46323 0.59381 1.00000
  S48 S 0.28248 0.86942 0.96323 1.00000

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