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MnSi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007480183 · 空间群: C2/m (#12)

基础信息

化学式
MnSi(H4Pt)2
Alex-ID
agm007480183
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
127.02
ų
晶胞参数 a
4.6004
Å
晶胞参数 b
4.6039
Å
晶胞参数 c
6.5120
Å
α 角
85.63
°
β 角
95.09
°
γ 角
112.24
°

组成

元素组成(原子分数)
组成信息
化学式
MnSi(H4Pt)2
Mn
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2781
eV/atom
形成能
0.0499
eV/atom
校正后总能量
-52.0872
eV
原始总能量
-52.0872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
1.6464
总磁矩
4.3404
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

Mn4H3 MnPt SiH20 SiPt2

计算时间

2024-02-08 05:34:55

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: agm007480183).

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 agm007480183
data_agm007480183
_cell_length_a     4.60038
_cell_length_b     4.60392
_cell_length_c     6.51205
_cell_angle_alpha  85.62940
_cell_angle_beta   95.09178
_cell_angle_gamma  112.23846
_cell_volume       127.02484
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  H1 H 0.16478 0.82722 0.78090 1.00000
  H2 H 0.39003 0.60919 0.10266 1.00000
  H3 H 0.83522 0.17278 0.21910 1.00000
  H4 H 0.60997 0.39081 0.89734 1.00000
  H5 H 0.30870 0.04078 0.21600 1.00000
  H6 H 0.69130 0.95922 0.78400 1.00000
  H7 H 0.96080 0.69793 0.21778 1.00000
  H8 H 0.03920 0.30207 0.78222 1.00000
  Pt1 Pt 0.61279 0.39066 0.19629 1.00000
  Pt2 Pt 0.38721 0.60934 0.80371 1.00000
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