Np2P7Pd12

Alexandria ALEX

Alex-ID: agm005674786 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Np2P7Pd12

Alex-ID

agm005674786

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

331.16

Å³

晶胞参数 a

3.9835

晶胞参数 b

9.7975

晶胞参数 c

9.7978

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Np2P7Pd12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0276

eV/atom

形成能

-0.5442

eV/atom

校正后总能量

-137.4930

原始总能量

-137.4930

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

24.1556

总磁矩

8.7900

μB

其他信息

原型 ID

A2B7C12_16_spg147

分解产物

P3Pd7 Np(PPd)2 PPd3

计算时间

2023-06-21 09:01:50.765145

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: agm005674786).

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 agm005674786
data_agm005674786
_cell_length_a     3.98346
_cell_length_b     9.79751
_cell_length_c     9.79781
_cell_angle_alpha  120.00022
_cell_angle_beta   89.99927
_cell_angle_gamma  89.99812
_cell_volume       331.15725
_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 0.24933 0.33334 0.66668 1.00000
  Np2 Np 0.75067 0.66666 0.33332 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.24675 0.87069 0.29151 1.00000
  P3 P 0.24678 0.42081 0.12931 1.00000
  P4 P 0.24669 0.70849 0.57917 1.00000
  P5 P 0.75325 0.12931 0.70849 1.00000
  P6 P 0.75322 0.57919 0.87069 1.00000
  P7 P 0.75331 0.29151 0.42083 1.00000
  Pd1 Pd 0.25147 0.61728 0.05001 1.00000
  Pd2 Pd 0.25148 0.43273 0.38272 1.00000
  Pd3 Pd 0.25149 0.94998 0.56726 1.00000
  Pd4 Pd 0.74853 0.38272 0.94999 1.00000
  Pd5 Pd 0.74852 0.56727 0.61728 1.00000
  Pd6 Pd 0.74851 0.05002 0.43274 1.00000
  Pd7 Pd 0.24041 0.09377 0.24866 1.00000
  Pd8 Pd 0.24043 0.15488 0.90622 1.00000
  Pd9 Pd 0.24043 0.75134 0.84511 1.00000
  Pd10 Pd 0.75959 0.90623 0.75134 1.00000
  Pd11 Pd 0.75957 0.84512 0.09378 1.00000
  Pd12 Pd 0.75957 0.24866 0.15489 1.00000

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