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Mg2GePd3

Alexandria ALEX

Alex-ID: agm005705653 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Mg2GePd3
Alex-ID
agm005705653
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
190.58
ų
晶胞参数 a
4.4655
Å
晶胞参数 b
7.2488
Å
晶胞参数 c
6.2885
Å
α 角
90.00
°
β 角
90.00
°
γ 角
69.43
°

组成

元素组成（原子分数）
组成信息
化学式
Mg2GePd3
Mg
4.00 · 33.3%
Ge
2.00 · 16.7%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0312
eV/atom
形成能
-0.6274
eV/atom
校正后总能量
-54.2987
eV
原始总能量
-54.2987
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
4.2204
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

Mg2GePd5 Mg4Ge6Pd7 MgPd

计算时间

2023-08-29 17:12:56.102927

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: agm005705653).

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 agm005705653
data_agm005705653
_cell_length_a     4.46550
_cell_length_b     7.24881
_cell_length_c     6.28850
_cell_angle_alpha  89.99998
_cell_angle_beta   89.99987
_cell_angle_gamma  69.42978
_cell_volume       190.57753
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.34103 0.33126 0.50000 1.00000
  Mg4 Mg 0.65897 0.66874 0.50000 1.00000
  Ge1 Ge 0.35401 0.31066 0.00000 1.00000
  Ge2 Ge 0.64599 0.68934 1.00000 1.00000
  Pd1 Pd 0.83502 0.35033 0.76878 1.00000
  Pd2 Pd 0.50000 1.00000 0.24804 1.00000
  Pd3 Pd 0.16498 0.64967 0.23122 1.00000
  Pd4 Pd 0.83503 0.35034 0.23122 1.00000
  Pd5 Pd 0.16497 0.64966 0.76878 1.00000
  Pd6 Pd 0.50000 0.00000 0.75196 1.00000
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