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Mg8MnAg4

Alexandria ALEX

Alex-ID: agm097780907 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
Mg8MnAg4
Alex-ID
agm097780907
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
265.38
ų
晶胞参数 a
8.4270
Å
晶胞参数 b
4.6128
Å
晶胞参数 c
8.4138
Å
α 角
90.00
°
β 角
125.77
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mg8MnAg4
Mg
8.00 · 61.5%
Mn
1.00 · 7.7%
Ag
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1637
eV/atom
形成能
-0.0146
eV/atom
校正后总能量
-33.5217
eV
原始总能量
-33.5217
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
6.1748
总磁矩
3.8170
μB

其他信息

原型 ID

AB4C8_1340_spg6

分解产物

Mg2Ag Mn

计算时间

2025-06-16 17:43:52

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: agm097780907).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm097780907
data_agm097780907
_cell_length_a     8.42705
_cell_length_b     4.61279
_cell_length_c     8.41382
_cell_angle_alpha  90.00000
_cell_angle_beta   125.76601
_cell_angle_gamma  90.00000
_cell_volume       265.38299
_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 0.78148 0.50000 0.20521 1.00000
  Mg2 Mg 0.35643 0.50000 0.07563 1.00000
  Mg3 Mg 0.33837 0.50000 0.66635 1.00000
  Mg4 Mg 0.92908 0.50000 0.63994 1.00000
  Mg5 Mg 0.27075 0.00000 0.34042 1.00000
  Mg6 Mg 0.65180 0.00000 0.35191 1.00000
  Mg7 Mg 0.65823 0.00000 0.73188 1.00000
  Mg8 Mg 0.09405 0.00000 0.90241 1.00000
  Mn1 Mn 0.97647 0.50000 0.01372 1.00000
  Ag1 Ag 0.88146 0.00000 0.12152 1.00000
  Ag2 Ag 0.46060 0.00000 0.93337 1.00000
  Ag3 Ag 0.53028 0.50000 0.47783 1.00000
  Ag4 Ag 0.07101 0.00000 0.53980 1.00000
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