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Np(H2Au)4

Alexandria ALEX

Alex-ID: agm097735941 · 空间群: P1 (#1)

基础信息

化学式
Np(H2Au)4
Alex-ID
agm097735941
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
166.66
ų
晶胞参数 a
6.3999
Å
晶胞参数 b
5.4786
Å
晶胞参数 c
5.5400
Å
α 角
120.34
°
β 角
96.21
°
γ 角
86.42
°

组成

元素组成(原子分数)
组成信息
化学式
Np(H2Au)4
Np
1.00 · 7.7%
H
8.00 · 61.5%
Au
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1368
eV/atom
形成能
0.0156
eV/atom
校正后总能量
-51.7655
eV
原始总能量
-51.7655
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
6.2443
总磁矩
3.8917
μB

其他信息

原型 ID

AB4C8_890_spg1

分解产物

H6Au NpH3 Au

计算时间

2025-06-21 20:15:30

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: agm097735941).

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 agm097735941
data_agm097735941
_cell_length_a     6.39989
_cell_length_b     5.47863
_cell_length_c     5.53999
_cell_angle_alpha  120.33527
_cell_angle_beta   96.21293
_cell_angle_gamma  86.42281
_cell_volume       166.65986
_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 0.31655 0.92411 0.78394 1.00000
  H1 H 0.55732 0.30600 0.06760 1.00000
  H2 H 0.55736 0.53769 0.67267 1.00000
  H3 H 0.52993 0.90810 0.11448 1.00000
  H4 H 0.56647 0.94753 0.54735 1.00000
  H5 H 0.41660 0.90800 0.17843 1.00000
  H6 H 0.45353 0.45239 0.63644 1.00000
  H7 H 0.45237 0.38947 0.12044 1.00000
  H8 H 0.65233 0.91510 0.92443 1.00000
  Au1 Au 0.05671 0.92713 0.25829 1.00000
  Au2 Au 0.05785 0.43148 0.75242 1.00000
  Au3 Au 0.05825 0.42262 0.24812 1.00000
  Au4 Au 0.82474 0.93037 0.69540 1.00000
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