Hf3Np5(P3Pd4)4

Alexandria ALEX

Alex-ID: agm017696597 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Hf3Np5(P3Pd4)4

Alex-ID

agm017696597

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

594.86

Å³

晶胞参数 a

13.2319

晶胞参数 b

3.9233

晶胞参数 c

13.2318

α 角

90.00

β 角

120.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf3Np5(P3Pd4)4

3.00 · 8.3%

5.00 · 13.9%

12.00 · 33.3%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0043

eV/atom

形成能

-0.7561

eV/atom

校正后总能量

-269.7864

原始总能量

-269.7864

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

65.6096

总磁矩

17.9849

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

HfNpP2 Np(PPd)2 HfPPd5 Hf5P7Pd9

计算时间

2025-02-04 06:00:02

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: agm017696597).

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 agm017696597
data_agm017696597
_cell_length_a     13.23186
_cell_length_b     3.92333
_cell_length_c     13.23176
_cell_angle_alpha  90.00000
_cell_angle_beta   120.00227
_cell_angle_gamma  90.00000
_cell_volume       594.85894
_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
  Hf1 Hf 0.45095 0.00000 0.45077 1.00000
  Hf2 Hf 0.99981 0.00000 0.54904 1.00000
  Hf3 Hf 0.54923 0.00000 0.00017 1.00000
  Np1 Np 0.81405 0.50000 0.81451 1.00000
  Np2 Np 0.00041 0.50000 0.18594 1.00000
  Np3 Np 0.18552 0.50000 0.99959 1.00000
  Np4 Np 0.33334 0.00000 0.66663 1.00000
  Np5 Np 0.66663 0.00000 0.33331 1.00000
  P1 P 0.17410 0.00000 0.17423 1.00000
  P2 P 0.00018 0.00000 0.82593 1.00000
  P3 P 0.82575 0.00000 0.99986 1.00000
  P4 P 0.50842 0.50000 0.83130 1.00000
  P5 P 0.32292 0.50000 0.49161 1.00000
  P6 P 0.16869 0.50000 0.67707 1.00000
  P7 P 0.49109 0.50000 0.32255 1.00000
  P8 P 0.67742 0.50000 0.16850 1.00000
  P9 P 0.83147 0.50000 0.50893 1.00000
  P10 P 0.64993 0.00000 0.64992 1.00000
  P11 P 0.99998 0.00000 0.35008 1.00000
  P12 P 0.35009 0.00000 0.99999 1.00000
  Pd1 Pd 0.28138 0.50000 0.28145 1.00000
  Pd2 Pd 0.00005 0.50000 0.71865 1.00000
  Pd3 Pd 0.71858 0.50000 0.99992 1.00000
  Pd4 Pd 0.62178 0.00000 0.82286 1.00000
  Pd5 Pd 0.20111 0.00000 0.37827 1.00000
  Pd6 Pd 0.17716 0.00000 0.79885 1.00000
  Pd7 Pd 0.37751 0.00000 0.20036 1.00000
  Pd8 Pd 0.79961 0.00000 0.17713 1.00000
  Pd9 Pd 0.82287 0.00000 0.62255 1.00000
  Pd10 Pd 0.52265 0.50000 0.64498 1.00000
  Pd11 Pd 0.12232 0.50000 0.47734 1.00000
  Pd12 Pd 0.35505 0.50000 0.87762 1.00000
  Pd13 Pd 0.47827 0.50000 0.12337 1.00000
  Pd14 Pd 0.87656 0.50000 0.35488 1.00000
  Pd15 Pd 0.64514 0.50000 0.52176 1.00000
  Pd16 Pd 0.99999 0.00000 0.00001 1.00000

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