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MnNi2PdPt

Alexandria ALEX

Alex-ID: agm005010359 · 空间群: P2_1/m (#11)

基础信息

化学式
MnNi2PdPt
Alex-ID
agm005010359
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
134.32
ų
晶胞参数 a
3.7904
Å
晶胞参数 b
6.0003
Å
晶胞参数 c
5.9061
Å
α 角
90.59
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnNi2PdPt
Mn
2.00 · 20.0%
Ni
4.00 · 40.0%
Pd
2.00 · 20.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0729
eV/atom
形成能
-0.1233
eV/atom
校正后总能量
-65.2692
eV
原始总能量
-65.2692
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.5406
总磁矩
10.9480
μB

其他信息

原型 ID

ABCD2_1564_spg11

分解产物

MnNiPt2 MnNi2Pt MnPd3 Ni

计算时间

2022-08-04 12:33:39.564493

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: agm005010359).

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 agm005010359
data_agm005010359
_cell_length_a     3.79035
_cell_length_b     6.00029
_cell_length_c     5.90606
_cell_angle_alpha  90.58857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.31561
_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 0.25000 0.17235 0.93980 1.00000
  Mn2 Mn 0.75000 0.82765 0.06020 1.00000
  Ni1 Ni 0.75000 0.63997 0.45391 1.00000
  Ni2 Ni 0.25000 0.36003 0.54609 1.00000
  Ni3 Ni 0.75000 0.45482 0.84249 1.00000
  Ni4 Ni 0.25000 0.54518 0.15751 1.00000
  Pd1 Pd 0.25000 0.94151 0.34082 1.00000
  Pd2 Pd 0.75000 0.05849 0.65918 1.00000
  Pt1 Pt 0.25000 0.73822 0.76281 1.00000
  Pt2 Pt 0.75000 0.26178 0.23719 1.00000
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