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NpMnPd6

Alexandria ALEX

Alex-ID: agm070140503 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
NpMnPd6
Alex-ID
agm070140503
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
525.97
ų
晶胞参数 a
6.9801
Å
晶胞参数 b
6.9801
Å
晶胞参数 c
11.4517
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.49
°

组成

元素组成（原子分数）
组成信息
化学式
NpMnPd6
Np
4.00 · 12.5%
Mn
4.00 · 12.5%
Pd
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0194
eV/atom
形成能
-0.3394
eV/atom
校正后总能量
-223.9309
eV
原始总能量
-223.9309
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
55.6617
总磁矩
11.5531
μB

其他信息

原型 ID

ABC6_17_spg65

分解产物

NpMnPd6

计算时间

2024-07-22 04:16:06.093161

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: agm070140503).

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 agm070140503
data_agm070140503
_cell_length_a     6.98006
_cell_length_b     6.98006
_cell_length_c     11.45170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.48939
_cell_volume       525.97319
_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
  Np1 Np 0.24768 0.75232 0.00000 1.00000
  Np2 Np 0.75232 0.24768 0.00000 1.00000
  Np3 Np 0.50000 0.50000 0.74138 1.00000
  Np4 Np 0.50000 0.50000 0.25862 1.00000
  Mn1 Mn 0.25311 0.74689 0.50000 1.00000
  Mn2 Mn 0.74689 0.25311 0.50000 1.00000
  Mn3 Mn 0.00000 0.00000 0.74161 1.00000
  Mn4 Mn 0.00000 0.00000 0.25839 1.00000
  Pd1 Pd 0.24947 0.75053 0.74567 1.00000
  Pd2 Pd 0.11998 0.37230 0.62208 1.00000
  Pd3 Pd 0.88002 0.62770 0.62208 1.00000
  Pd4 Pd 0.75053 0.24947 0.74567 1.00000
  Pd5 Pd 0.62770 0.88002 0.62208 1.00000
  Pd6 Pd 0.37230 0.11998 0.62208 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
  Pd8 Pd 0.87687 0.62888 0.87144 1.00000
  Pd9 Pd 0.62888 0.87687 0.87144 1.00000
  Pd10 Pd 0.24947 0.75053 0.25433 1.00000
  Pd11 Pd 0.12313 0.37112 0.12856 1.00000
  Pd12 Pd 0.87687 0.62888 0.12856 1.00000
  Pd13 Pd 0.75053 0.24947 0.25433 1.00000
  Pd14 Pd 0.62888 0.87687 0.12856 1.00000
  Pd15 Pd 0.37112 0.12313 0.12856 1.00000
  Pd16 Pd 0.00000 0.00000 0.50000 1.00000
  Pd17 Pd 0.88002 0.62770 0.37792 1.00000
  Pd18 Pd 0.62770 0.88002 0.37792 1.00000
  Pd19 Pd 0.50000 0.50000 0.00000 1.00000
  Pd20 Pd 0.37112 0.12313 0.87144 1.00000
  Pd21 Pd 0.12313 0.37112 0.87144 1.00000
  Pd22 Pd 0.50000 0.50000 0.50000 1.00000
  Pd23 Pd 0.37230 0.11998 0.37792 1.00000
  Pd24 Pd 0.11998 0.37230 0.37792 1.00000
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