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Mn(NiPd3)2

Alexandria ALEX

Alex-ID: agm017492220 · 空间群: Fmmm (#69)

基础信息

化学式
Mn(NiPd3)2
Alex-ID
agm017492220
元素数
3
位点数
9
空间群
Fmmm (#69)
晶系
orthorhombic
体积
128.96
ų
晶胞参数 a
8.1337
Å
晶胞参数 b
6.1797
Å
晶胞参数 c
5.9650
Å
α 角
84.07
°
β 角
49.09
°
γ 角
46.84
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(NiPd3)2
Mn
1.00 · 11.1%
Ni
2.00 · 22.2%
Pd
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0191
eV/atom
形成能
-0.0891
eV/atom
校正后总能量
-52.6959
eV
原始总能量
-52.6959
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
10.5213
总磁矩
6.8676
μB

其他信息

原型 ID

AB2C6_330_spg2

分解产物

MnPd11 MnPd5 Ni

计算时间

2024-11-10 10:20:06.844940

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: agm017492220).

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 agm017492220
data_agm017492220
_cell_length_a     8.13374
_cell_length_b     6.17967
_cell_length_c     5.96495
_cell_angle_alpha  84.07410
_cell_angle_beta   49.08639
_cell_angle_gamma  46.83951
_cell_volume       128.96062
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.83157 0.83157 0.16843 1.00000
  Ni2 Ni 0.16843 0.16843 0.83157 1.00000
  Pd1 Pd 0.49091 0.17464 0.82536 1.00000
  Pd2 Pd 0.82536 0.50909 0.49091 1.00000
  Pd3 Pd 0.17464 0.49091 0.50909 1.00000
  Pd4 Pd 0.84109 0.15891 0.84109 1.00000
  Pd5 Pd 0.15891 0.84109 0.15891 1.00000
  Pd6 Pd 0.50909 0.82536 0.17464 1.00000
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