导航

HEAS Data Platform · 材料科学计算数据库

Mg3Pt2

Alexandria ALEX

Alex-ID: agm005506899 · 空间群: Fddd (#70)

基础信息

化学式
Mg3Pt2
Alex-ID
agm005506899
元素数
2
位点数
10
空间群
Fddd (#70)
晶系
orthorhombic
体积
169.07
ų
晶胞参数 a
8.3892
Å
晶胞参数 b
7.4434
Å
晶胞参数 c
5.3379
Å
α 角
80.21
°
β 角
60.97
°
γ 角
38.83
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3Pt2
Mg
6.00 · 60.0%
Pt
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1147
eV/atom
形成能
-0.6497
eV/atom
校正后总能量
-40.4172
eV
原始总能量
-40.4171
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0504
eV
费米能级态密度
4.4519
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_588_spg43

分解产物

Mg2Pt MgPt

计算时间

2023-03-20 07:14:55.758057

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: agm005506899).

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 agm005506899
data_agm005506899
_cell_length_a     8.38921
_cell_length_b     7.44343
_cell_length_c     5.33786
_cell_angle_alpha  80.20510
_cell_angle_beta   60.96564
_cell_angle_gamma  38.82927
_cell_volume       169.06978
_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 0.71399 0.50994 0.29211 1.00000
  Mg2 Mg 0.48396 0.29211 0.50994 1.00000
  Mg3 Mg 0.74006 0.53601 0.76604 1.00000
  Mg4 Mg 0.95789 0.76604 0.53601 1.00000
  Mg5 Mg 0.09920 0.90080 0.90080 1.00000
  Mg6 Mg 0.34920 0.15080 0.15080 1.00000
  Pt1 Pt 0.15882 0.95255 0.34460 1.00000
  Pt2 Pt 0.54403 0.34460 0.95255 1.00000
  Pt3 Pt 0.29745 0.09118 0.70597 1.00000
  Pt4 Pt 0.90540 0.70597 0.09118 1.00000
获取直接链接