Np2H7Pd2

Alexandria ALEX

Alex-ID: agm006286643 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Np2H7Pd2

Alex-ID

agm006286643

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

219.72

Å³

晶胞参数 a

5.6529

晶胞参数 b

6.8606

晶胞参数 c

6.9800

α 角

100.86

β 角

117.96

γ 角

102.58

组成

元素组成（原子分数）

组成信息

化学式

Np2H7Pd2

4.00 · 18.2%

14.00 · 63.6%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.1542

eV/atom

形成能

-0.1533

eV/atom

校正后总能量

-121.2624

原始总能量

-121.2624

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

27.4706

总磁矩

7.5319

μB

其他信息

原型 ID

A2B2C7_1684_spg1

分解产物

HPd NpH3 NpPd3

计算时间

2024-02-21 23:17:46

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: agm006286643).

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 agm006286643
data_agm006286643
_cell_length_a     5.65293
_cell_length_b     6.86064
_cell_length_c     6.98001
_cell_angle_alpha  100.86314
_cell_angle_beta   117.95854
_cell_angle_gamma  102.57688
_cell_volume       219.71792
_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 0.39613 0.00241 0.39130 1.00000
  Np2 Np 0.23814 0.17931 0.87241 1.00000
  Np3 Np 0.74023 0.58284 0.74187 1.00000
  Np4 Np 0.74570 0.10449 0.98514 1.00000
  H1 H 0.53014 0.78219 0.80679 1.00000
  H2 H 0.83225 0.23742 0.73327 1.00000
  H3 H 0.50866 0.25443 0.72674 1.00000
  H4 H 0.99397 0.06674 0.43489 1.00000
  H5 H 0.59870 0.69537 0.41245 1.00000
  H6 H 0.22098 0.22119 0.19570 1.00000
  H7 H 0.32562 0.96031 0.66880 1.00000
  H8 H 0.32828 0.45807 0.75724 1.00000
  H9 H 0.83788 0.47533 0.06248 1.00000
  H10 H 0.37597 0.94181 0.04806 1.00000
  H11 H 0.79605 0.92311 0.71836 1.00000
  H12 H 0.12609 0.60226 0.45486 1.00000
  H13 H 0.95371 0.86788 0.06283 1.00000
  H14 H 0.62620 0.23246 0.25850 1.00000
  Pd1 Pd 0.77200 0.61299 0.27617 1.00000
  Pd2 Pd 0.99845 0.32866 0.47379 1.00000
  Pd3 Pd 0.22822 0.54013 0.24122 1.00000
  Pd4 Pd 0.32664 0.68059 0.92716 1.00000

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