Mg5Pt24

Alexandria ALEX

Alex-ID: agm006215744 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Mg5Pt24

Alex-ID

agm006215744

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

474.19

Å³

晶胞参数 a

8.5086

晶胞参数 b

8.5086

晶胞参数 c

8.5086

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Mg5Pt24

5.00 · 17.2%

24.00 · 82.8%

能量与稳定性

凸包上方能量

0.1806

eV/atom

形成能

-0.2147

eV/atom

校正后总能量

-160.3131

原始总能量

-160.3131

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

40.1870

总磁矩

0.0000

μB

其他信息

原型 ID

A5B24_2_spg217

分解产物

MgPt5 MgPt3

计算时间

2023-11-27 22:03:44.047128

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: agm006215744).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006215744
data_agm006215744
_cell_length_a     8.50860
_cell_length_b     8.50860
_cell_length_c     8.50860
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       474.18959
_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 0.63574 0.00000 1.00000
  Mg2 Mg 0.63574 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.63574 1.00000
  Mg4 Mg 0.36426 0.36426 0.36426 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.18883 0.37603 1.00000 1.00000
  Pt2 Pt 0.37603 0.18883 0.00000 1.00000
  Pt3 Pt 0.81117 0.81117 0.18720 1.00000
  Pt4 Pt 0.62397 0.62397 0.81280 1.00000
  Pt5 Pt 0.81117 0.18720 0.81117 1.00000
  Pt6 Pt 0.62397 0.81280 0.62397 1.00000
  Pt7 Pt 0.37603 0.00000 0.18883 1.00000
  Pt8 Pt 0.18883 1.00000 0.37603 1.00000
  Pt9 Pt 0.00000 0.37603 0.18883 1.00000
  Pt10 Pt 0.00000 0.18883 0.37603 1.00000
  Pt11 Pt 0.81280 0.62397 0.62397 1.00000
  Pt12 Pt 0.18720 0.81117 0.81117 1.00000
  Pt13 Pt 0.68849 0.41792 1.00000 1.00000
  Pt14 Pt 0.41792 0.68849 0.00000 1.00000
  Pt15 Pt 0.31151 0.31151 0.72943 1.00000
  Pt16 Pt 0.58208 0.58208 0.27057 1.00000
  Pt17 Pt 0.31151 0.72943 0.31151 1.00000
  Pt18 Pt 0.58208 0.27057 0.58208 1.00000
  Pt19 Pt 0.41792 0.00000 0.68849 1.00000
  Pt20 Pt 0.68849 1.00000 0.41792 1.00000
  Pt21 Pt 1.00000 0.41792 0.68849 1.00000
  Pt22 Pt 1.00000 0.68849 0.41792 1.00000
  Pt23 Pt 0.27057 0.58208 0.58208 1.00000
  Pt24 Pt 0.72943 0.31151 0.31151 1.00000

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