MgSc3Pt4

Alexandria ALEX

Alex-ID: agm017325088 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

MgSc3Pt4

Alex-ID

agm017325088

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

140.00

Å³

晶胞参数 a

7.3072

晶胞参数 b

7.3072

晶胞参数 c

7.3072

α 角

143.07

β 角

143.07

γ 角

53.23

组成

元素组成（原子分数）

组成信息

化学式

MgSc3Pt4

1.00 · 12.5%

3.00 · 37.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0111

eV/atom

形成能

-1.1410

eV/atom

校正后总能量

-54.0692

原始总能量

-54.0692

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.8898

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

MgSc2Pt3 MgSc5Pt6

计算时间

2025-01-21 04:11:05

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: agm017325088).

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 agm017325088
data_agm017325088
_cell_length_a     7.30716
_cell_length_b     7.30716
_cell_length_c     7.30716
_cell_angle_alpha  143.06529
_cell_angle_beta   143.06529
_cell_angle_gamma  53.22734
_cell_volume       140.00368
_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
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.24664 0.24664 0.00000 1.00000
  Sc3 Sc 0.75336 0.75336 0.00000 1.00000
  Pt1 Pt 0.37428 0.87428 0.50000 1.00000
  Pt2 Pt 0.62572 0.12572 0.50000 1.00000
  Pt3 Pt 0.12572 0.62572 0.50000 1.00000
  Pt4 Pt 0.87428 0.37428 0.50000 1.00000

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