NpPa2Ni9

Alexandria ALEX

Alex-ID: agm044473441 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

NpPa2Ni9

Alex-ID

agm044473441

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

341.57

Å³

晶胞参数 a

4.9032

晶胞参数 b

4.9032

晶胞参数 c

16.4056

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

NpPa2Ni9

2.00 · 8.3%

4.00 · 16.7%

18.00 · 75.0%

能量与稳定性

凸包上方能量

0.0746

eV/atom

形成能

-0.3042

eV/atom

校正后总能量

-175.2874

原始总能量

-175.2874

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

39.9933

总磁矩

6.0836

μB

其他信息

原型 ID

AB2C9_13_spg194

分解产物

PaNi5 Pa2Ni7 NpNi

计算时间

2024-08-26 16:04:19.520213

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: agm044473441).

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 agm044473441
data_agm044473441
_cell_length_a     4.90317
_cell_length_b     4.90317
_cell_length_c     16.40564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       341.56792
_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 0.33333 0.66667 0.75000 1.00000
  Np2 Np 0.66667 0.33333 0.25000 1.00000
  Pa1 Pa 0.33333 0.66667 0.54203 1.00000
  Pa2 Pa 0.66667 0.33333 0.04203 1.00000
  Pa3 Pa 0.66667 0.33333 0.45797 1.00000
  Pa4 Pa 0.33333 0.66667 0.95797 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.25000 1.00000
  Ni4 Ni 0.00000 0.00000 0.75000 1.00000
  Ni5 Ni 0.33333 0.66667 0.25000 1.00000
  Ni6 Ni 0.66667 0.33333 0.75000 1.00000
  Ni7 Ni 0.16673 0.33345 0.12617 1.00000
  Ni8 Ni 0.66655 0.83327 0.12617 1.00000
  Ni9 Ni 0.16673 0.83327 0.12617 1.00000
  Ni10 Ni 0.83327 0.66655 0.62617 1.00000
  Ni11 Ni 0.33345 0.16673 0.62617 1.00000
  Ni12 Ni 0.83327 0.16673 0.62617 1.00000
  Ni13 Ni 0.33345 0.16673 0.87383 1.00000
  Ni14 Ni 0.83327 0.66655 0.87383 1.00000
  Ni15 Ni 0.83327 0.16673 0.87383 1.00000
  Ni16 Ni 0.66655 0.83327 0.37383 1.00000
  Ni17 Ni 0.16673 0.33345 0.37383 1.00000
  Ni18 Ni 0.16673 0.83327 0.37383 1.00000

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