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La3Mg7Ge4

Alexandria ALEX

Alex-ID: agm005694082 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La3Mg7Ge4
Alex-ID
agm005694082
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
328.25
ų
晶胞参数 a
4.4479
Å
晶胞参数 b
8.7553
Å
晶胞参数 c
9.3243
Å
α 角
71.60
°
β 角
76.20
°
γ 角
75.28
°

组成

元素组成（原子分数）
组成信息
化学式
La3Mg7Ge4
La
3.00 · 21.4%
Mg
7.00 · 50.0%
Ge
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-0.4816
eV/atom
校正后总能量
-51.1566
eV
原始总能量
-51.1566
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.0227
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_35_spg12

分解产物

LaMgGe La4Mg7Ge6 Mg

计算时间

2023-06-29 16:55:54.174085

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: agm005694082).

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 agm005694082
data_agm005694082
_cell_length_a     4.44790
_cell_length_b     8.75529
_cell_length_c     9.32432
_cell_angle_alpha  71.59962
_cell_angle_beta   76.20133
_cell_angle_gamma  75.28495
_cell_volume       328.25186
_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 0.30778 0.18191 0.20254 1.00000
  La2 La 0.69222 0.81809 0.79746 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.31986 0.84092 0.51937 1.00000
  Mg2 Mg 0.48969 0.21932 0.80129 1.00000
  Mg3 Mg 0.83748 0.39342 0.93162 1.00000
  Mg4 Mg 0.68014 0.15908 0.48063 1.00000
  Mg5 Mg 0.16252 0.60658 0.06838 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51030 0.78068 0.19871 1.00000
  Ge1 Ge 0.65574 0.44835 0.24017 1.00000
  Ge2 Ge 0.34426 0.55165 0.75983 1.00000
  Ge3 Ge 0.88124 0.89857 0.33895 1.00000
  Ge4 Ge 0.11876 0.10143 0.66105 1.00000
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