导航

HEAS Data Platform · 材料科学计算数据库

NpH8Pd3Au2

Alexandria ALEX

Alex-ID: agm006856331 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
NpH8Pd3Au2
Alex-ID
agm006856331
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
146.22
ų
晶胞参数 a
6.3948
Å
晶胞参数 b
6.3948
Å
晶胞参数 c
6.0585
Å
α 角
54.14
°
β 角
54.14
°
γ 角
50.84
°

组成

元素组成（原子分数）
组成信息
化学式
NpH8Pd3Au2
Np
1.00 · 7.1%
H
8.00 · 57.1%
Pd
3.00 · 21.4%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1589
eV/atom
形成能
-0.0218
eV/atom
校正后总能量
-61.2966
eV
原始总能量
-61.2966
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0276
eV
费米能级态密度
12.4321
总磁矩
4.4606
μB

其他信息

原型 ID

AB2C3D8_686_spg8

分解产物

H2Pd2Au PdAu17 H4Pd NpH3

计算时间

2024-03-16 05:15:52.722664

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: agm006856331).

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 agm006856331
data_agm006856331
_cell_length_a     6.39483
_cell_length_b     6.39483
_cell_length_c     6.05850
_cell_angle_alpha  54.14286
_cell_angle_beta   54.14286
_cell_angle_gamma  50.83679
_cell_volume       146.21933
_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 0.89713 0.89713 0.37912 1.00000
  H1 H 0.13270 0.13270 0.28183 1.00000
  H2 H 0.71459 0.71459 0.91417 1.00000
  H3 H 0.41191 0.90375 0.70239 1.00000
  H4 H 0.29905 0.29905 0.78477 1.00000
  H5 H 0.90375 0.41191 0.70239 1.00000
  H6 H 0.19702 0.57232 0.15114 1.00000
  H7 H 0.72937 0.72937 0.26659 1.00000
  H8 H 0.57232 0.19702 0.15114 1.00000
  Pd1 Pd 0.01754 0.51625 0.04244 1.00000
  Pd2 Pd 0.54320 0.54320 0.94379 1.00000
  Pd3 Pd 0.51625 0.01754 0.04244 1.00000
  Au1 Au 0.06408 0.06408 0.66769 1.00000
  Au2 Au 0.49376 0.49376 0.49209 1.00000
获取直接链接