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MgNiPd4

Alexandria ALEX

Alex-ID: agm005837293 · 空间群: Fddd (#70)

基础信息

化学式
MgNiPd4
Alex-ID
agm005837293
元素数
3
位点数
12
空间群
Fddd (#70)
晶系
orthorhombic
体积
185.75
ų
晶胞参数 a
8.6789
Å
晶胞参数 b
5.3515
Å
晶胞参数 c
5.3515
Å
α 角
118.26
°
β 角
62.98
°
γ 角
117.02
°

组成

元素组成(原子分数)
组成信息
化学式
MgNiPd4
Mg
2.00 · 16.7%
Ni
2.00 · 16.7%
Pd
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1665
eV/atom
形成能
-0.1659
eV/atom
校正后总能量
-58.2906
eV
原始总能量
-58.2906
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
13.1821
总磁矩
2.1403
μB

其他信息

原型 ID

ABC4_2623_spg70

分解产物

MgPd5 MgPd3 Ni

计算时间

2023-07-29 08:47:16.531626

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: agm005837293).

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 agm005837293
data_agm005837293
_cell_length_a     8.67892
_cell_length_b     5.35154
_cell_length_c     5.35154
_cell_angle_alpha  118.25926
_cell_angle_beta   62.98151
_cell_angle_gamma  117.01849
_cell_volume       185.75448
_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
  Mg1 Mg 0.50000 0.75000 0.75000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.25000 0.25000 1.00000
  Pd1 Pd 0.31146 0.39850 0.09891 1.00000
  Pd2 Pd 0.68854 0.58964 0.91295 1.00000
  Pd3 Pd 0.18854 0.33705 0.66036 1.00000
  Pd4 Pd 0.18854 0.85150 0.15109 1.00000
  Pd5 Pd 0.81146 0.15109 0.85150 1.00000
  Pd6 Pd 0.31146 0.91295 0.58964 1.00000
  Pd7 Pd 0.81146 0.66036 0.33705 1.00000
  Pd8 Pd 0.68854 0.09891 0.39850 1.00000
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