NpNi5P3

Alexandria ALEX

Alex-ID: agm005950754 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

NpNi5P3

Alex-ID

agm005950754

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

235.62

Å³

晶胞参数 a

3.5555

晶胞参数 b

6.1180

晶胞参数 c

11.3203

α 角

90.00

β 角

90.00

γ 角

106.89

组成

元素组成（原子分数）

组成信息

化学式

NpNi5P3

2.00 · 11.1%

10.00 · 55.6%

6.00 · 33.3%

能量与稳定性

凸包上方能量

0.0186

eV/atom

形成能

-0.6290

eV/atom

校正后总能量

-127.5016

原始总能量

-127.5016

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

26.4482

总磁矩

8.1189

μB

其他信息

原型 ID

AB3C5_360_spg63

分解产物

NpNi5P3

计算时间

2023-08-01 05:31:28.693146

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: agm005950754).

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 agm005950754
data_agm005950754
_cell_length_a     3.55554
_cell_length_b     6.11798
_cell_length_c     11.32027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.89277
_cell_volume       235.62105
_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 0.84831 0.69663 0.75000 1.00000
  Np2 Np 0.15169 0.30337 0.25000 1.00000
  Ni1 Ni 0.80031 0.60063 0.43355 1.00000
  Ni2 Ni 0.19969 0.39937 0.93355 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  Ni5 Ni 0.44177 0.88353 0.14406 1.00000
  Ni6 Ni 0.55823 0.11647 0.85594 1.00000
  Ni7 Ni 0.55823 0.11647 0.64406 1.00000
  Ni8 Ni 0.80031 0.60063 0.06645 1.00000
  Ni9 Ni 0.19969 0.39937 0.56645 1.00000
  Ni10 Ni 0.44177 0.88353 0.35594 1.00000
  P1 P 0.38328 0.76655 0.95157 1.00000
  P2 P 0.87676 0.75353 0.25000 1.00000
  P3 P 0.38328 0.76655 0.54843 1.00000
  P4 P 0.61672 0.23345 0.45157 1.00000
  P5 P 0.12324 0.24647 0.75000 1.00000
  P6 P 0.61672 0.23345 0.04843 1.00000

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