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Np(H2Pb)4

Alexandria ALEX

Alex-ID: agm098327897 · 空间群: P1 (#1)

基础信息

化学式
Np(H2Pb)4
Alex-ID
agm098327897
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
226.18
ų
晶胞参数 a
6.4842
Å
晶胞参数 b
7.3748
Å
晶胞参数 c
6.1325
Å
α 角
126.19
°
β 角
87.60
°
γ 角
105.08
°

组成

元素组成(原子分数)
组成信息
化学式
Np(H2Pb)4
Np
1.00 · 7.7%
H
8.00 · 61.5%
Pb
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.2645
eV/atom
形成能
0.1335
eV/atom
校正后总能量
-51.9559
eV
原始总能量
-51.9559
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
5.6039
总磁矩
3.9707
μB

其他信息

原型 ID

AB4C8_913_spg1

分解产物

H6Pb NpH3 Pb

计算时间

2025-04-30 11:41:52

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: agm098327897).

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 agm098327897
data_agm098327897
_cell_length_a     6.48422
_cell_length_b     7.37480
_cell_length_c     6.13253
_cell_angle_alpha  126.18516
_cell_angle_beta   87.59817
_cell_angle_gamma  105.08065
_cell_volume       226.17984
_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 0.54083 0.98010 0.01374 1.00000
  H1 H 0.68272 0.22665 0.45272 1.00000
  H2 H 0.36205 0.57857 0.76547 1.00000
  H3 H 0.67537 0.75630 0.09886 1.00000
  H4 H 0.58096 0.16387 0.81998 1.00000
  H5 H 0.59140 0.79562 0.20616 1.00000
  H6 H 0.27220 0.62789 0.85838 1.00000
  H7 H 0.39610 0.27332 0.25164 1.00000
  H8 H 0.44294 0.74800 0.55942 1.00000
  Pb1 Pb 0.05908 0.02036 0.02777 1.00000
  Pb2 Pb 0.70695 0.53509 0.49512 1.00000
  Pb3 Pb 0.90797 0.36183 0.94139 1.00000
  Pb4 Pb 0.28144 0.93241 0.50935 1.00000
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