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MnNi5Pt

Alexandria ALEX

Alex-ID: agm005759237 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
MnNi5Pt
Alex-ID
agm005759237
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
177.75
ų
晶胞参数 a
6.1645
Å
晶胞参数 b
6.1645
Å
晶胞参数 c
6.1644
Å
α 角
109.09
°
β 角
102.99
°
γ 角
116.63
°

组成

元素组成（原子分数）
组成信息
化学式
MnNi5Pt
Mn
2.00 · 14.3%
Ni
10.00 · 71.4%
Pt
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2021
eV/atom
形成能
0.0763
eV/atom
校正后总能量
-87.2861
eV
原始总能量
-87.2861
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
18.9761
总磁矩
13.6466
μB

其他信息

原型 ID

ABC5_462_spg74

分解产物

MnNi2Pt Ni

计算时间

2023-07-14 13:42:18.063802

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: agm005759237).

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 agm005759237
data_agm005759237
_cell_length_a     6.16448
_cell_length_b     6.16448
_cell_length_c     6.16441
_cell_angle_alpha  109.09233
_cell_angle_beta   102.98647
_cell_angle_gamma  116.62782
_cell_volume       177.74615
_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 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.24100 0.76380 0.97720 1.00000
  Ni2 Ni 0.50000 0.74666 0.74666 1.00000
  Ni3 Ni 0.21340 0.23620 0.47720 1.00000
  Ni4 Ni 0.70764 0.95764 0.25000 1.00000
  Ni5 Ni 1.00000 0.25334 0.75334 1.00000
  Ni6 Ni 0.00000 0.74666 0.24666 1.00000
  Ni7 Ni 0.29236 0.04236 0.75000 1.00000
  Ni8 Ni 0.78660 0.76380 0.52280 1.00000
  Ni9 Ni 0.50000 0.25334 0.25334 1.00000
  Ni10 Ni 0.75900 0.23620 0.02280 1.00000
  Pt1 Pt 0.29813 0.54813 0.25000 1.00000
  Pt2 Pt 0.70187 0.45187 0.75000 1.00000
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