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La4Mg7Ge6

Alexandria ALEX

Alex-ID: agm016572297 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La4Mg7Ge6
Alex-ID
agm016572297
元素数
3
位点数
17
空间群
C2/m (#12)
晶系
monoclinic
体积
407.92
ų
晶胞参数 a
8.7476
Å
晶胞参数 b
8.7476
Å
晶胞参数 c
12.7009
Å
α 角
58.86
°
β 角
58.86
°
γ 角
29.79
°

组成

元素组成（原子分数）
组成信息
化学式
La4Mg7Ge6
La
4.00 · 23.5%
Mg
7.00 · 41.2%
Ge
6.00 · 35.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5892
eV/atom
校正后总能量
-68.5919
eV
原始总能量
-68.5919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0282
eV
费米能级态密度
7.2685
总磁矩
0.0000
μB

其他信息

原型 ID

A4B6C7_2_spg12

分解产物

La4Mg7Ge6

计算时间

2024-09-14 01:45:59.934881

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: agm016572297).

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 agm016572297
data_agm016572297
_cell_length_a     8.74756
_cell_length_b     8.74756
_cell_length_c     12.70090
_cell_angle_alpha  58.85900
_cell_angle_beta   58.85900
_cell_angle_gamma  29.79230
_cell_volume       407.92369
_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
  La1 La 0.26682 0.26682 0.61242 1.00000
  La2 La 0.73318 0.73318 0.38758 1.00000
  La3 La 0.37160 0.37160 0.83909 1.00000
  La4 La 0.62840 0.62840 0.16091 1.00000
  Mg1 Mg 0.03929 0.03929 0.86233 1.00000
  Mg2 Mg 0.96071 0.96071 0.13767 1.00000
  Mg3 Mg 0.06047 0.06047 0.60597 1.00000
  Mg4 Mg 0.93953 0.93953 0.39403 1.00000
  Mg5 Mg 0.68862 0.68862 0.84589 1.00000
  Mg6 Mg 0.31138 0.31138 0.15411 1.00000
  Mg7 Mg 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.11903 0.11903 0.35070 1.00000
  Ge2 Ge 0.88097 0.88097 0.64930 1.00000
  Ge3 Ge 0.14936 0.14936 0.97345 1.00000
  Ge4 Ge 0.85064 0.85064 0.02655 1.00000
  Ge5 Ge 0.60828 0.60828 0.68971 1.00000
  Ge6 Ge 0.39172 0.39172 0.31029 1.00000
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