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Mg7Rh4Pb

Alexandria ALEX

Alex-ID: agm003668697 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Mg7Rh4Pb
Alex-ID
agm003668697
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
232.03
ų
晶胞参数 a
4.9512
Å
晶胞参数 b
7.9505
Å
晶胞参数 c
6.7100
Å
α 角
78.07
°
β 角
68.35
°
γ 角
71.86
°

组成

元素组成（原子分数）
组成信息
化学式
Mg7Rh4Pb
Mg
7.00 · 58.3%
Rh
4.00 · 33.3%
Pb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2840
eV/atom
形成能
-0.1200
eV/atom
校正后总能量
-45.7159
eV
原始总能量
-45.7159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
5.7825
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

Mg2Rh Mg7Rh5 Pb

计算时间

2022-04-20 11:16:59.826112

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: agm003668697).

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 agm003668697
data_agm003668697
_cell_length_a     4.95118
_cell_length_b     7.95050
_cell_length_c     6.71000
_cell_angle_alpha  78.06962
_cell_angle_beta   68.34973
_cell_angle_gamma  71.85787
_cell_volume       232.03136
_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 0.78048 0.86989 0.56915 1.00000
  Mg2 Mg 0.21952 0.13011 0.43085 1.00000
  Mg3 Mg 0.06759 0.62485 0.23998 1.00000
  Mg4 Mg 0.93241 0.37515 0.76002 1.00000
  Mg5 Mg 0.32145 0.61660 0.74050 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.67855 0.38340 0.25950 1.00000
  Rh1 Rh 0.56863 0.21844 0.64430 1.00000
  Rh2 Rh 0.43137 0.78156 0.35570 1.00000
  Rh3 Rh 0.69023 0.65744 0.96209 1.00000
  Rh4 Rh 0.30977 0.34256 0.03791 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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