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NpCu3AgH6

Alexandria ALEX

Alex-ID: agm006758342 · 空间群: R3 (#146)

基础信息

化学式
NpCu3AgH6
Alex-ID
agm006758342
元素数
4
位点数
11
空间群
R3 (#146)
晶系
trigonal
体积
109.62
ų
晶胞参数 a
5.0501
Å
晶胞参数 b
5.0501
Å
晶胞参数 c
5.0501
Å
α 角
69.79
°
β 角
69.79
°
γ 角
69.79
°

组成

元素组成(原子分数)
组成信息
化学式
NpCu3AgH6
Np
1.00 · 9.1%
Cu
3.00 · 27.3%
Ag
1.00 · 9.1%
H
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2989
eV/atom
形成能
0.1625
eV/atom
校正后总能量
-45.9223
eV
原始总能量
-45.9223
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
10.9483
总磁矩
4.0056
μB

其他信息

原型 ID

ABC3D6_79_spg146

分解产物

CuH4 Ag Cu NpH3

计算时间

2024-10-22 08:35:16.736894

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: agm006758342).

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 agm006758342
data_agm006758342
_cell_length_a     5.05006
_cell_length_b     5.05006
_cell_length_c     5.05006
_cell_angle_alpha  69.79037
_cell_angle_beta   69.79037
_cell_angle_gamma  69.79037
_cell_volume       109.62011
_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 0.68354 0.68354 0.68354 1.00000
  Cu1 Cu 0.24794 0.36171 0.86999 1.00000
  Cu2 Cu 0.36171 0.86999 0.24794 1.00000
  Cu3 Cu 0.86999 0.24794 0.36171 1.00000
  Ag1 Ag 0.96717 0.96717 0.96717 1.00000
  H1 H 0.56320 0.04784 0.31864 1.00000
  H2 H 0.31864 0.56320 0.04784 1.00000
  H3 H 0.60492 0.21281 0.69275 1.00000
  H4 H 0.69275 0.60492 0.21281 1.00000
  H5 H 0.21281 0.69275 0.60492 1.00000
  H6 H 0.04784 0.31864 0.56320 1.00000
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