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Mn(HPd)3

Alexandria ALEX

Alex-ID: agm006482467 · 空间群: R-3 (#148)

基础信息

化学式
Mn(HPd)3
Alex-ID
agm006482467
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
144.78
ų
晶胞参数 a
5.2583
Å
晶胞参数 b
5.2583
Å
晶胞参数 c
5.2583
Å
α 角
92.97
°
β 角
92.97
°
γ 角
92.97
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(HPd)3
Mn
2.00 · 14.3%
H
6.00 · 42.9%
Pd
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0606
eV/atom
形成能
-0.1285
eV/atom
校正后总能量
-70.7340
eV
原始总能量
-70.7340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
4.4811
总磁矩
8.5818
μB

其他信息

原型 ID

AB3C3_521_spg148

分解产物

MnH2 MnHPd3 H4Pd

计算时间

2024-02-27 11:48:00.006342

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: agm006482467).

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 agm006482467
data_agm006482467
_cell_length_a     5.25831
_cell_length_b     5.25831
_cell_length_c     5.25831
_cell_angle_alpha  92.97439
_cell_angle_beta   92.97439
_cell_angle_gamma  92.97439
_cell_volume       144.78251
_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 0.18137 0.18137 0.18137 1.00000
  Mn2 Mn 0.81863 0.81863 0.81863 1.00000
  H1 H 0.61027 0.40686 0.79155 1.00000
  H2 H 0.40686 0.79155 0.61027 1.00000
  H3 H 0.79155 0.61027 0.40686 1.00000
  H4 H 0.20845 0.38973 0.59314 1.00000
  H5 H 0.59314 0.20845 0.38973 1.00000
  H6 H 0.38973 0.59314 0.20845 1.00000
  Pd1 Pd 0.72250 0.38498 0.11189 1.00000
  Pd2 Pd 0.11189 0.72250 0.38498 1.00000
  Pd3 Pd 0.38498 0.11189 0.72250 1.00000
  Pd4 Pd 0.61502 0.88811 0.27750 1.00000
  Pd5 Pd 0.88811 0.27750 0.61502 1.00000
  Pd6 Pd 0.27750 0.61502 0.88811 1.00000
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