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K2Np3H8

Alexandria ALEX

Alex-ID: agm006380296 · 空间群: P1 (#1)

基础信息

化学式
K2Np3H8
Alex-ID
agm006380296
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
195.29
ų
晶胞参数 a
5.0045
Å
晶胞参数 b
5.8444
Å
晶胞参数 c
7.7217
Å
α 角
109.23
°
β 角
101.10
°
γ 角
105.63
°

组成

元素组成(原子分数)
组成信息
化学式
K2Np3H8
K
2.00 · 15.4%
Np
3.00 · 23.1%
H
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.2405
eV/atom
形成能
-0.0586
eV/atom
校正后总能量
-67.7067
eV
原始总能量
-67.7067
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0648
eV
费米能级态密度
6.1320
总磁矩
11.0127
μB

其他信息

原型 ID

A2B3C8_104_spg2

分解产物

NpH3 Np KH

计算时间

2024-02-25 01:57:21

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: agm006380296).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006380296
data_agm006380296
_cell_length_a     5.00452
_cell_length_b     5.84438
_cell_length_c     7.72167
_cell_angle_alpha  109.22871
_cell_angle_beta   101.09858
_cell_angle_gamma  105.62997
_cell_volume       195.29189
_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
  K1 K 0.35539 0.33651 0.56059 1.00000
  K2 K 0.75789 0.80142 0.43164 1.00000
  Np1 Np 0.46583 0.03094 0.03134 1.00000
  Np2 Np 0.05359 0.22366 0.97333 1.00000
  Np3 Np 0.99957 0.66402 0.98591 1.00000
  H1 H 0.86779 0.43094 0.17453 1.00000
  H2 H 0.94000 0.31681 0.71057 1.00000
  H3 H 0.88415 0.99832 0.15253 1.00000
  H4 H 0.11457 0.84311 0.75897 1.00000
  H5 H 0.69884 0.82081 0.83503 1.00000
  H6 H 0.63412 0.27244 0.87719 1.00000
  H7 H 0.33486 0.90955 0.26424 1.00000
  H8 H 0.39339 0.35148 0.24413 1.00000
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