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Mg2AlPt

Alexandria ALEX

Alex-ID: agm005708442 · 空间群: C2/c (#15)

基础信息

化学式
Mg2AlPt
Alex-ID
agm005708442
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
144.48
ų
晶胞参数 a
5.1855
Å
晶胞参数 b
5.5273
Å
晶胞参数 c
6.9356
Å
α 角
56.42
°
β 角
68.05
°
γ 角
62.03
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2AlPt
Mg
4.00 · 50.0%
Al
2.00 · 25.0%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2264
eV/atom
形成能
-0.4745
eV/atom
校正后总能量
-29.8413
eV
原始总能量
-29.8413
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7524
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9027_spg15

分解产物

Mg2AlPt

计算时间

2023-07-12 05:51:47.860566

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: agm005708442).

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 agm005708442
data_agm005708442
_cell_length_a     5.18546
_cell_length_b     5.52727
_cell_length_c     6.93556
_cell_angle_alpha  56.41904
_cell_angle_beta   68.04790
_cell_angle_gamma  62.02545
_cell_volume       144.47903
_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 0.23305 0.17618 0.38773 1.00000
  Mg2 Mg 0.76695 0.82382 0.61227 1.00000
  Mg3 Mg 0.20304 0.67618 0.88773 1.00000
  Mg4 Mg 0.79696 0.32382 0.11227 1.00000
  Al1 Al 0.70646 0.25000 0.75000 1.00000
  Al2 Al 0.29354 0.75000 0.25000 1.00000
  Pt1 Pt 0.78019 0.75000 0.25000 1.00000
  Pt2 Pt 0.21981 0.25000 0.75000 1.00000
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