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Np4PaAs5

Alexandria ALEX

Alex-ID: agm058002147 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Np4PaAs5
Alex-ID
agm058002147
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
245.43
ų
晶胞参数 a
10.8366
Å
晶胞参数 b
10.8366
Å
晶胞参数 c
10.8366
Å
α 角
158.06
°
β 角
148.87
°
γ 角
38.41
°

组成

元素组成（原子分数）
组成信息
化学式
Np4PaAs5
Np
4.00 · 40.0%
Pa
1.00 · 10.0%
As
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-0.7610
eV/atom
校正后总能量
-92.1189
eV
原始总能量
-92.1189
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
33.7803
总磁矩
16.4490
μB

其他信息

原型 ID

AB4C5_203_spg12

分解产物

Np5PaAs6 Np3PaAs4

计算时间

2024-12-08 03:48:09

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: agm058002147).

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 agm058002147
data_agm058002147
_cell_length_a     10.83658
_cell_length_b     10.83658
_cell_length_c     10.83658
_cell_angle_alpha  158.06149
_cell_angle_beta   148.87052
_cell_angle_gamma  38.40986
_cell_volume       245.43239
_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 0.89957 0.39957 0.50000 1.00000
  Np2 Np 0.29982 0.79982 0.50000 1.00000
  Np3 Np 0.70018 0.20018 0.50000 1.00000
  Np4 Np 0.10043 0.60043 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  As1 As 0.59967 0.59967 0.00000 1.00000
  As2 As 0.79990 0.79990 0.00000 1.00000
  As3 As 0.20010 0.20010 0.00000 1.00000
  As4 As 0.00000 0.00000 0.00000 1.00000
  As5 As 0.40033 0.40033 0.00000 1.00000
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