导航

HEAS Data Platform · 材料科学计算数据库

Np5(InAg)2

Alexandria ALEX

Alex-ID: agm009986806 · 空间群: P-1 (#2)

基础信息

化学式
Np5(InAg)2
Alex-ID
agm009986806
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
202.06
ų
晶胞参数 a
5.8533
Å
晶胞参数 b
5.0687
Å
晶胞参数 c
7.8829
Å
α 角
71.64
°
β 角
79.29
°
γ 角
65.82
°

组成

元素组成(原子分数)
组成信息
化学式
Np5(InAg)2
Np
5.00 · 55.6%
In
2.00 · 22.2%
Ag
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3138
eV/atom
形成能
0.3056
eV/atom
校正后总能量
-73.1946
eV
原始总能量
-73.1946
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
19.4114
总磁矩
8.8237
μB

其他信息

原型 ID

A2B2C5_301_spg12

分解产物

In2Ag5 Np In

计算时间

2024-05-28 06:49:17.563334

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: agm009986806).

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 agm009986806
data_agm009986806
_cell_length_a     5.85329
_cell_length_b     5.06872
_cell_length_c     7.88288
_cell_angle_alpha  71.64002
_cell_angle_beta   79.28595
_cell_angle_gamma  65.82405
_cell_volume       202.06334
_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 0.43821 0.60354 0.34838 1.00000
  Np2 Np 0.13608 0.52892 0.79442 1.00000
  Np3 Np 0.86392 0.47108 0.20558 1.00000
  Np4 Np 0.56179 0.39646 0.65162 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  In1 In 0.19859 0.11671 0.55579 1.00000
  In2 In 0.80141 0.88329 0.44421 1.00000
  Ag1 Ag 0.45017 0.21387 0.11575 1.00000
  Ag2 Ag 0.54983 0.78613 0.88425 1.00000
获取直接链接