Mg2AlPt3

Alexandria ALEX

Alex-ID: agm005693368 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Mg2AlPt3

Alex-ID

agm005693368

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

185.34

Å³

晶胞参数 a

4.1471

晶胞参数 b

6.5775

晶胞参数 c

7.1539

α 角

90.00

β 角

90.00

γ 角

71.76

组成

元素组成（原子分数）

组成信息

化学式

Mg2AlPt3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0007

eV/atom

形成能

-0.9245

eV/atom

校正后总能量

-61.4921

原始总能量

-61.4920

电子结构

间接带隙

0.0000

直接带隙

0.0144

费米能级态密度

3.1429

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_906_spg65

分解产物

Mg3AlPt4 AlPt

计算时间

2023-08-29 17:01:57.168500

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: agm005693368).

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 agm005693368
data_agm005693368
_cell_length_a     4.14709
_cell_length_b     6.57753
_cell_length_c     7.15391
_cell_angle_alpha  90.00011
_cell_angle_beta   90.00037
_cell_angle_gamma  71.76419
_cell_volume       185.34086
_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
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33248 0.33457 0.50000 1.00000
  Mg4 Mg 0.66752 0.66543 0.50000 1.00000
  Al1 Al 0.33521 0.32977 1.00000 1.00000
  Al2 Al 0.66479 0.67023 0.00000 1.00000
  Pt1 Pt 0.83083 0.33817 0.76983 1.00000
  Pt2 Pt 0.50001 0.00000 0.23900 1.00000
  Pt3 Pt 0.16917 0.66183 0.23017 1.00000
  Pt4 Pt 0.83086 0.33817 0.23017 1.00000
  Pt5 Pt 0.16914 0.66183 0.76983 1.00000
  Pt6 Pt 0.49999 1.00000 0.76100 1.00000

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