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Ba3Mg7Ge4

Alexandria ALEX

Alex-ID: agm005694076 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba3Mg7Ge4
Alex-ID
agm005694076
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
370.69
ų
晶胞参数 a
4.6590
Å
晶胞参数 b
9.2368
Å
晶胞参数 c
9.5843
Å
α 角
70.60
°
β 角
75.93
°
γ 角
75.39
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Mg7Ge4
Ba
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
0.0508
eV/atom
形成能
-0.3619
eV/atom
校正后总能量
-40.4670
eV
原始总能量
-40.4670
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0607
eV
费米能级态密度
6.0225
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Ba2Mg17 Ba5Mg19Ge12 BaMgGe

计算时间

2023-06-29 16:48:05.333336

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: agm005694076).

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 agm005694076
data_agm005694076
_cell_length_a     4.65903
_cell_length_b     9.23683
_cell_length_c     9.58428
_cell_angle_alpha  70.60105
_cell_angle_beta   75.93303
_cell_angle_gamma  75.39236
_cell_volume       370.68774
_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
  Ba1 Ba 0.30521 0.19001 0.19957 1.00000
  Ba2 Ba 0.69479 0.80999 0.80043 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.31872 0.84255 0.52002 1.00000
  Mg2 Mg 0.49309 0.21972 0.79409 1.00000
  Mg3 Mg 0.83584 0.40154 0.92679 1.00000
  Mg4 Mg 0.68128 0.15745 0.47998 1.00000
  Mg5 Mg 0.16416 0.59846 0.07321 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50691 0.78028 0.20591 1.00000
  Ge1 Ge 0.65634 0.46348 0.22384 1.00000
  Ge2 Ge 0.34366 0.53652 0.77616 1.00000
  Ge3 Ge 0.87645 0.90540 0.34170 1.00000
  Ge4 Ge 0.12355 0.09460 0.65830 1.00000
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