导航

HEAS Data Platform · 材料科学计算数据库

Mg2SiPd

Alexandria ALEX

Alex-ID: agm005708495 · 空间群: C2/c (#15)

基础信息

化学式
Mg2SiPd
Alex-ID
agm005708495
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
160.13
ų
晶胞参数 a
4.7068
Å
晶胞参数 b
5.1345
Å
晶胞参数 c
7.8461
Å
α 角
77.70
°
β 角
72.55
°
γ 角
62.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2SiPd
Mg
4.00 · 50.0%
Si
2.00 · 25.0%
Pd
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1354
eV/atom
形成能
-0.3365
eV/atom
校正后总能量
-30.3018
eV
原始总能量
-30.3018
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0433
eV
费米能级态密度
2.9578
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1856_spg15

分解产物

Mg3(SiPd)2 Mg3Pd Mg2Si

计算时间

2023-07-12 05:54:15.010971

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: agm005708495).

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 agm005708495
data_agm005708495
_cell_length_a     4.70677
_cell_length_b     5.13454
_cell_length_c     7.84607
_cell_angle_alpha  77.69748
_cell_angle_beta   72.54572
_cell_angle_gamma  62.71973
_cell_volume       160.12685
_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 0.18003 0.21942 0.40542 1.00000
  Mg2 Mg 0.81997 0.78058 0.59458 1.00000
  Mg3 Mg 0.19513 0.71942 0.90542 1.00000
  Mg4 Mg 0.80487 0.28058 0.09458 1.00000
  Si1 Si 0.73659 0.75000 0.25000 1.00000
  Si2 Si 0.26341 0.25000 0.75000 1.00000
  Pd1 Pd 0.76293 0.25000 0.75000 1.00000
  Pd2 Pd 0.23707 0.75000 0.25000 1.00000
获取直接链接