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Mg2SiSnRh4

Alexandria ALEX

Alex-ID: agm034155499 · 空间群: R-3m (#166)

基础信息

化学式
Mg2SiSnRh4
Alex-ID
agm034155499
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
118.28
ų
晶胞参数 a
7.5831
Å
晶胞参数 b
7.5831
Å
晶胞参数 c
7.5831
Å
α 角
33.50
°
β 角
33.50
°
γ 角
33.50
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2SiSnRh4
Mg
2.00 · 25.0%
Si
1.00 · 12.5%
Sn
1.00 · 12.5%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-0.6897
eV/atom
校正后总能量
-47.5381
eV
原始总能量
-47.5381
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1743
eV
费米能级态密度
3.6635
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_450_spg12

分解产物

MgSiRh2 MgSnRh2

计算时间

2024-11-10 08:53:56.666326

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: agm034155499).

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 agm034155499
data_agm034155499
_cell_length_a     7.58307
_cell_length_b     7.58307
_cell_length_c     7.58307
_cell_angle_alpha  33.49548
_cell_angle_beta   33.49548
_cell_angle_gamma  33.49548
_cell_volume       118.27940
_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 0.74973 0.74973 0.74973 1.00000
  Mg2 Mg 0.25027 0.25027 0.25027 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.37076 0.37076 0.37076 1.00000
  Rh2 Rh 0.88275 0.88275 0.88275 1.00000
  Rh3 Rh 0.11725 0.11725 0.11725 1.00000
  Rh4 Rh 0.62925 0.62925 0.62925 1.00000
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