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Mn2(HPt)5

Alexandria ALEX

Alex-ID: agm006350164 · 空间群: Cm (#8)

基础信息

化学式
Mn2(HPt)5
Alex-ID
agm006350164
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
125.65
ų
晶胞参数 a
2.8947
Å
晶胞参数 b
4.1747
Å
晶胞参数 c
10.6490
Å
α 角
80.42
°
β 角
82.12
°
γ 角
90.20
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2(HPt)5
Mn
2.00 · 16.7%
H
5.00 · 41.7%
Pt
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1454
eV/atom
形成能
-0.0542
eV/atom
校正后总能量
-65.6289
eV
原始总能量
-65.6289
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
3.9702
总磁矩
7.8383
μB

其他信息

原型 ID

A2B5C5_314_spg2

分解产物

H10Pt MnPt2 MnPt3

计算时间

2024-02-24 14:48:20

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: agm006350164).

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 agm006350164
data_agm006350164
_cell_length_a     2.89472
_cell_length_b     4.17465
_cell_length_c     10.64895
_cell_angle_alpha  80.41902
_cell_angle_beta   82.11571
_cell_angle_gamma  90.19738
_cell_volume       125.64659
_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 0.16770 0.69973 0.20347 1.00000
  Mn2 Mn 0.87460 0.31970 0.79360 1.00000
  H1 H 0.95708 0.16380 0.63416 1.00000
  H2 H 0.65503 0.40510 0.22726 1.00000
  H3 H 0.37869 0.59656 0.78770 1.00000
  H4 H 0.08098 0.82555 0.37126 1.00000
  H5 H 0.79964 0.01845 0.94851 1.00000
  Pt1 Pt 0.01816 0.49668 0.50447 1.00000
  Pt2 Pt 0.30383 0.75648 0.93705 1.00000
  Pt3 Pt 0.44897 0.89506 0.64691 1.00000
  Pt4 Pt 0.58666 0.09529 0.36338 1.00000
  Pt5 Pt 0.72868 0.22758 0.08223 1.00000
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