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Mn(Ag2Pt)4

Alexandria ALEX

Alex-ID: agm098028384 · 空间群: Cm (#8)

基础信息

化学式
Mn(Ag2Pt)4
Alex-ID
agm098028384
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
218.49
ų
晶胞参数 a
2.8735
Å
晶胞参数 b
10.3832
Å
晶胞参数 c
8.6184
Å
α 角
59.44
°
β 角
90.06
°
γ 角
82.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(Ag2Pt)4
Mn
1.00 · 7.7%
Ag
8.00 · 61.5%
Pt
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1553
eV/atom
形成能
0.0472
eV/atom
校正后总能量
-55.7186
eV
原始总能量
-55.7186
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
5.7442
总磁矩
4.2690
μB

其他信息

原型 ID

AB4C8_1338_spg6

分解产物

Ag3Pt2 MnPt3 Ag

计算时间

2025-06-16 19:48:36

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: agm098028384).

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 agm098028384
data_agm098028384
_cell_length_a     2.87353
_cell_length_b     10.38315
_cell_length_c     8.61841
_cell_angle_alpha  59.44283
_cell_angle_beta   90.05919
_cell_angle_gamma  81.99604
_cell_volume       218.49379
_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
  Mn1 Mn 0.26908 0.99952 0.06119 1.00000
  Ag1 Ag 0.73346 0.07216 0.30701 1.00000
  Ag2 Ag 0.42294 0.69091 0.15073 1.00000
  Ag3 Ag 0.49853 0.54166 0.69005 1.00000
  Ag4 Ag 0.65138 0.23598 0.76585 1.00000
  Ag5 Ag 0.88222 0.77349 0.37510 1.00000
  Ag6 Ag 0.57986 0.38010 0.23829 1.00000
  Ag7 Ag 0.11713 0.30629 0.00188 1.00000
  Ag8 Ag 0.34691 0.84453 0.62371 1.00000
  Pt1 Pt 0.80348 0.93059 0.85397 1.00000
  Pt2 Pt 0.96195 0.61397 0.92352 1.00000
  Pt3 Pt 0.03840 0.46299 0.46168 1.00000
  Pt4 Pt 0.19464 0.14783 0.54702 1.00000
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