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NpCu5H12

Alexandria ALEX

Alex-ID: agm006540285 · 空间群: C2 (#5)

基础信息

化学式
NpCu5H12
Alex-ID
agm006540285
元素数
3
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
136.10
ų
晶胞参数 a
4.2384
Å
晶胞参数 b
6.4129
Å
晶胞参数 c
6.2686
Å
α 角
106.05
°
β 角
109.77
°
γ 角
109.30
°

组成

元素组成(原子分数)
组成信息
化学式
NpCu5H12
Np
1.00 · 5.6%
Cu
5.00 · 27.8%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
0.0746
eV/atom
校正后总能量
-71.2740
eV
原始总能量
-71.2740
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
8.7395
总磁矩
3.2825
μB

其他信息

原型 ID

AB5C12_372_spg5

分解产物

CuH4 Cu NpH3

计算时间

2024-08-07 18:43:19.783569

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: agm006540285).

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 agm006540285
data_agm006540285
_cell_length_a     4.23845
_cell_length_b     6.41289
_cell_length_c     6.26861
_cell_angle_alpha  106.04911
_cell_angle_beta   109.77382
_cell_angle_gamma  109.30029
_cell_volume       136.10017
_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 0.50273 0.50003 0.50012 1.00000
  Cu1 Cu 0.71167 0.03008 0.38091 1.00000
  Cu2 Cu 0.30129 0.97032 0.61927 1.00000
  Cu3 Cu 0.91455 0.59007 0.14741 1.00000
  Cu4 Cu 0.17677 0.40971 0.85269 1.00000
  Cu5 Cu 0.01398 0.00133 0.99950 1.00000
  H1 H 0.89395 0.45887 0.33878 1.00000
  H2 H 0.09698 0.54208 0.66245 1.00000
  H3 H 0.11420 0.38482 0.08807 1.00000
  H4 H 0.63949 0.61262 0.91111 1.00000
  H5 H 0.21089 0.21039 0.62029 1.00000
  H6 H 0.82051 0.78475 0.36892 1.00000
  H7 H 0.66601 0.21584 0.63062 1.00000
  H8 H 0.38051 0.78947 0.37955 1.00000
  H9 H 0.95289 0.13818 0.23222 1.00000
  H10 H 0.07327 0.85215 0.77298 1.00000
  H11 H 0.58190 0.86137 0.76787 1.00000
  H12 H 0.44841 0.14792 0.22724 1.00000
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