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Np2InAu6

Alexandria ALEX

Alex-ID: agm005773596 · 空间群: R-3m (#166)

基础信息

化学式
Np2InAu6
Alex-ID
agm005773596
元素数
3
位点数
9
空间群
R-3m (#166)
晶系
trigonal
体积
192.27
ų
晶胞参数 a
5.7901
Å
晶胞参数 b
5.7774
Å
晶胞参数 c
5.7807
Å
α 角
93.29
°
β 角
93.53
°
γ 角
93.58
°

组成

元素组成(原子分数)
组成信息
化学式
Np2InAu6
Np
2.00 · 22.2%
In
1.00 · 11.1%
Au
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0735
eV/atom
形成能
-0.1394
eV/atom
校正后总能量
-49.5703
eV
原始总能量
-49.5703
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
18.1089
总磁矩
8.6787
μB

其他信息

原型 ID

AB2C6_648_spg12

分解产物

InAu2 NpAu2

计算时间

2023-07-12 20:15:07.681216

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: agm005773596).

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 agm005773596
data_agm005773596
_cell_length_a     5.79011
_cell_length_b     5.77741
_cell_length_c     5.78070
_cell_angle_alpha  93.29247
_cell_angle_beta   93.53488
_cell_angle_gamma  93.57848
_cell_volume       192.26605
_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 0.65718 0.65809 0.65801 1.00000
  Np2 Np 0.34282 0.34191 0.34199 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.16545 0.49906 0.83368 1.00000
  Au2 Au 0.83455 0.16627 0.50093 1.00000
  Au3 Au 0.83455 0.50094 0.16632 1.00000
  Au4 Au 0.49997 0.16615 0.83386 1.00000
  Au5 Au 0.16545 0.83373 0.49907 1.00000
  Au6 Au 0.50003 0.83385 0.16614 1.00000
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