导航

HEAS Data Platform · 材料科学计算数据库

NpH16W

Alexandria ALEX

Alex-ID: agm096433646 · 空间群: Cm (#8)

基础信息

化学式
NpH16W
Alex-ID
agm096433646
元素数
3
位点数
18
空间群
Cm (#8)
晶系
monoclinic
体积
134.85
ų
晶胞参数 a
4.6597
Å
晶胞参数 b
4.6542
Å
晶胞参数 c
6.4501
Å
α 角
84.59
°
β 角
95.19
°
γ 角
77.10
°

组成

元素组成(原子分数)
组成信息
化学式
NpH16W
Np
1.00 · 5.6%
H
16.00 · 88.9%
W
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.0915
eV/atom
形成能
0.0131
eV/atom
校正后总能量
-77.4935
eV
原始总能量
-77.4935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0952
eV
费米能级态密度
6.9608
总磁矩
3.0000
μB

其他信息

原型 ID

ABC16_1_spg8

分解产物

NpH3 H2 W

计算时间

2025-05-28 18:37:39

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: agm096433646).

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 agm096433646
data_agm096433646
_cell_length_a     4.65966
_cell_length_b     4.65419
_cell_length_c     6.45012
_cell_angle_alpha  84.59350
_cell_angle_beta   95.18772
_cell_angle_gamma  77.10419
_cell_volume       134.85032
_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 0.03795 0.96050 0.95144 1.00000
  H1 H 0.21977 0.78340 0.30104 1.00000
  H2 H 0.71602 0.39278 0.82563 1.00000
  H3 H 0.03634 0.24890 0.22150 1.00000
  H4 H 0.77635 0.92491 0.65520 1.00000
  H5 H 0.71523 0.39864 0.42074 1.00000
  H6 H 0.23211 0.76957 0.64726 1.00000
  H7 H 0.75200 0.96310 0.22293 1.00000
  H8 H 0.07411 0.22394 0.65533 1.00000
  H9 H 0.48288 0.62270 0.06046 1.00000
  H10 H 0.56157 0.94698 0.93288 1.00000
  H11 H 0.37467 0.51413 0.06015 1.00000
  H12 H 0.05165 0.43717 0.93115 1.00000
  H13 H 0.33453 0.06818 0.45939 1.00000
  H14 H 0.93728 0.66430 0.46017 1.00000
  H15 H 0.60254 0.28559 0.42105 1.00000
  H16 H 0.60635 0.28288 0.82588 1.00000
  W1 W 0.98864 0.01231 0.44781 1.00000
获取直接链接