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Mn3(H4Pt)2

Alexandria ALEX

Alex-ID: agm007265303 · 空间群: C2/m (#12)

基础信息

化学式
Mn3(H4Pt)2
Alex-ID
agm007265303
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
101.45
ų
晶胞参数 a
4.9687
Å
晶胞参数 b
4.9687
Å
晶胞参数 c
4.7745
Å
α 角
74.64
°
β 角
74.64
°
γ 角
65.04
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3(H4Pt)2
Mn
3.00 · 23.1%
H
8.00 · 61.5%
Pt
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.1166
eV/atom
形成能
-0.0088
eV/atom
校正后总能量
-65.7176
eV
原始总能量
-65.7176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
3.8278
总磁矩
9.0713
μB

其他信息

原型 ID

A2B3C8_166_spg12

分解产物

H10Pt MnH2 MnPt

计算时间

2024-03-16 03:50:14.709923

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: agm007265303).

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 agm007265303
data_agm007265303
_cell_length_a     4.96872
_cell_length_b     4.96872
_cell_length_c     4.77447
_cell_angle_alpha  74.63885
_cell_angle_beta   74.63885
_cell_angle_gamma  65.03704
_cell_volume       101.45108
_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
  Mn2 Mn 0.25742 0.74258 0.50000 1.00000
  Mn3 Mn 0.74258 0.25742 0.50000 1.00000
  H1 H 0.36673 0.36673 0.68945 1.00000
  H2 H 0.63327 0.63327 0.31055 1.00000
  H3 H 0.89514 0.89514 0.72209 1.00000
  H4 H 0.10486 0.10486 0.27791 1.00000
  H5 H 0.90333 0.35471 0.73434 1.00000
  H6 H 0.35471 0.90333 0.73434 1.00000
  H7 H 0.64529 0.09667 0.26566 1.00000
  H8 H 0.09667 0.64529 0.26566 1.00000
  Pt1 Pt 0.67157 0.67157 0.91120 1.00000
  Pt2 Pt 0.32843 0.32843 0.08880 1.00000
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