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Np2Pd17

Alexandria ALEX

Alex-ID: agm005529680 · 空间群: R-3m (#166)

基础信息

化学式
Np2Pd17
Alex-ID
agm005529680
元素数
2
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
326.80
ų
晶胞参数 a
6.9506
Å
晶胞参数 b
6.9506
Å
晶胞参数 c
6.9506
Å
α 角
81.99
°
β 角
81.99
°
γ 角
81.99
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Pd17
Np
2.00 · 10.5%
Pd
17.00 · 89.5%

能量与稳定性

凸包上方能量
0.1353
eV/atom
形成能
-0.1207
eV/atom
校正后总能量
-116.4528
eV
原始总能量
-116.4528
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
41.0318
总磁矩
6.1928
μB

其他信息

原型 ID

A2B17_5_spg166

分解产物

NpPd10 NpPd8

计算时间

2023-05-30 02:03:21.987470

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: agm005529680).

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 agm005529680
data_agm005529680
_cell_length_a     6.95065
_cell_length_b     6.95065
_cell_length_c     6.95065
_cell_angle_alpha  81.99031
_cell_angle_beta   81.99031
_cell_angle_gamma  81.99031
_cell_volume       326.80442
_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 0.67527 0.67527 0.67527 1.00000
  Np2 Np 0.32473 0.32473 0.32473 1.00000
  Pd1 Pd 0.34962 0.34962 0.84016 1.00000
  Pd2 Pd 0.34962 0.84016 0.34962 1.00000
  Pd3 Pd 0.10117 0.10117 0.10117 1.00000
  Pd4 Pd 0.89883 0.89883 0.89883 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.00000 0.50000 0.00000 1.00000
  Pd8 Pd 0.30804 0.69196 0.00000 1.00000
  Pd9 Pd 1.00000 0.30804 0.69196 1.00000
  Pd10 Pd 0.69196 0.00000 0.30804 1.00000
  Pd11 Pd 0.69196 0.30804 1.00000 1.00000
  Pd12 Pd 0.00000 0.69196 0.30804 1.00000
  Pd13 Pd 0.30804 1.00000 0.69196 1.00000
  Pd14 Pd 0.65038 0.15984 0.65038 1.00000
  Pd15 Pd 0.65038 0.65038 0.15984 1.00000
  Pd16 Pd 0.15984 0.65038 0.65038 1.00000
  Pd17 Pd 0.84016 0.34962 0.34962 1.00000
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