Np5U3(P3Pd4)4

Alexandria ALEX

Alex-ID: agm017103963 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Np5U3(P3Pd4)4

Alex-ID

agm017103963

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

615.70

Å³

晶胞参数 a

13.3075

晶胞参数 b

13.3075

晶胞参数 c

4.0146

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

Np5U3(P3Pd4)4

5.00 · 13.9%

3.00 · 8.3%

12.00 · 33.3%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0261

eV/atom

形成能

-0.6823

eV/atom

校正后总能量

-271.1331

原始总能量

-271.1331

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

71.0395

总磁矩

1.4792

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

Np3(PPd)4 UPd5 U3(PPd)4 PPd3

计算时间

2024-08-24 23:45:24.629174

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: agm017103963).

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 agm017103963
data_agm017103963
_cell_length_a     13.30750
_cell_length_b     13.30750
_cell_length_c     4.01461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       615.69685
_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 0.00000 0.81706 0.50000 1.00000
  Np2 Np 0.18294 0.18294 0.50000 1.00000
  Np3 Np 0.81706 0.00000 0.50000 1.00000
  Np4 Np 0.33333 0.66667 0.00000 1.00000
  Np5 Np 0.66667 0.33333 0.00000 1.00000
  U1 U 0.00000 0.45352 0.00000 1.00000
  U2 U 0.54648 0.54648 0.00000 1.00000
  U3 U 0.45352 0.00000 0.00000 1.00000
  P1 P 0.00000 0.17418 0.00000 1.00000
  P2 P 0.82582 0.82582 0.00000 1.00000
  P3 P 0.17418 0.00000 0.00000 1.00000
  P4 P 0.32428 0.82856 0.50000 1.00000
  P5 P 0.17144 0.49572 0.50000 1.00000
  P6 P 0.50428 0.67572 0.50000 1.00000
  P7 P 0.82856 0.32428 0.50000 1.00000
  P8 P 0.49572 0.17144 0.50000 1.00000
  P9 P 0.67572 0.50428 0.50000 1.00000
  P10 P 0.00000 0.65862 0.00000 1.00000
  P11 P 0.34138 0.34138 0.00000 1.00000
  P12 P 0.65862 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.27440 0.50000 1.00000
  Pd2 Pd 0.72560 0.72560 0.50000 1.00000
  Pd3 Pd 0.27440 0.00000 0.50000 1.00000
  Pd4 Pd 0.19927 0.82525 0.00000 1.00000
  Pd5 Pd 0.17475 0.37401 0.00000 1.00000
  Pd6 Pd 0.62599 0.80073 0.00000 1.00000
  Pd7 Pd 0.82525 0.19927 0.00000 1.00000
  Pd8 Pd 0.37401 0.17475 0.00000 1.00000
  Pd9 Pd 0.80073 0.62599 0.00000 1.00000
  Pd10 Pd 0.12410 0.65424 0.50000 1.00000
  Pd11 Pd 0.34576 0.46986 0.50000 1.00000
  Pd12 Pd 0.53014 0.87590 0.50000 1.00000
  Pd13 Pd 0.65424 0.12410 0.50000 1.00000
  Pd14 Pd 0.46986 0.34576 0.50000 1.00000
  Pd15 Pd 0.87590 0.53014 0.50000 1.00000
  Pd16 Pd 0.00000 0.00000 0.00000 1.00000

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