Np4PaO10

Alexandria ALEX

Alex-ID: agm005995345 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Np4PaO10

Alex-ID

agm005995345

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

198.88

Å³

晶胞参数 a

5.4193

晶胞参数 b

6.6363

晶胞参数 c

6.6363

α 角

80.40

β 角

65.90

γ 角

65.90

组成

元素组成（原子分数）

组成信息

化学式

Np4PaO10

4.00 · 26.7%

1.00 · 6.7%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.7133

eV/atom

校正后总能量

-166.5427

原始总能量

-159.5198

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

29.4764

总磁矩

13.0000

μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Np3PaO8 NpO2

计算时间

2023-08-08 10:13:14.463407

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: agm005995345).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005995345
data_agm005995345
_cell_length_a     5.41926
_cell_length_b     6.63630
_cell_length_c     6.63630
_cell_angle_alpha  80.40328
_cell_angle_beta   65.90165
_cell_angle_gamma  65.90164
_cell_volume       198.87810
_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 0.40119 0.79756 0.40006 1.00000
  Np2 Np 0.80125 0.59994 0.79756 1.00000
  Np3 Np 0.19875 0.40006 0.20244 1.00000
  Np4 Np 0.59881 0.20244 0.59994 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.65376 0.29652 0.90261 1.00000
  O3 O 0.04973 0.09739 0.29652 1.00000
  O4 O 0.44363 0.90261 0.70348 1.00000
  O5 O 0.85288 0.70348 0.09739 1.00000
  O6 O 0.34624 0.70348 0.09739 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.14712 0.29652 0.90261 1.00000
  O9 O 0.55637 0.09739 0.29652 1.00000
  O10 O 0.95027 0.90261 0.70348 1.00000

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