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NpPbO4

Alexandria ALEX

Alex-ID: agm005758363 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
NpPbO4
Alex-ID
agm005758363
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
186.60
ų
晶胞参数 a
5.6899
Å
晶胞参数 b
5.7087
Å
晶胞参数 c
5.7649
Å
α 角
90.00
°
β 角
94.81
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NpPbO4
Np
2.00 · 16.7%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-2.7175
eV/atom
校正后总能量
-105.5732
eV
原始总能量
-99.9549
eV

电子结构

间接带隙
0.4035
eV
直接带隙
0.4129
eV
费米能级态密度
2.0771
总磁矩
2.0000
μB

其他信息

原型 ID

ABC4_116_spg14

分解产物

NpPbO4

计算时间

2023-07-30 22:49:56.561730

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: agm005758363).

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 agm005758363
data_agm005758363
_cell_length_a     5.68990
_cell_length_b     5.70874
_cell_length_c     5.76492
_cell_angle_alpha  90.00000
_cell_angle_beta   94.81312
_cell_angle_gamma  90.00000
_cell_volume       186.59656
_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 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.90372 0.63442 0.20009 1.00000
  O2 O 0.59628 0.13442 0.79991 1.00000
  O3 O 0.27814 0.31454 0.36530 1.00000
  O4 O 0.22186 0.81454 0.63470 1.00000
  O5 O 0.09628 0.36558 0.79991 1.00000
  O6 O 0.40372 0.86558 0.20009 1.00000
  O7 O 0.72186 0.68546 0.63470 1.00000
  O8 O 0.77814 0.18546 0.36530 1.00000
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