导航

HEAS Data Platform · 材料科学计算数据库

Ce2NpAu6

Alexandria ALEX

Alex-ID: agm005619829 · 空间群: P6/mmm (#191)

基础信息

化学式
Ce2NpAu6
Alex-ID
agm005619829
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
197.04
ų
晶胞参数 a
3.1938
Å
晶胞参数 b
8.4402
Å
晶胞参数 c
8.4402
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2NpAu6
Ce
2.00 · 22.2%
Np
1.00 · 11.1%
Au
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0113
eV/atom
形成能
-0.5274
eV/atom
校正后总能量
-49.2190
eV
原始总能量
-49.2190
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
19.4553
总磁矩
5.9920
μB

其他信息

原型 ID

AB2C6_735_spg191

分解产物

NpAu2 CeAu2

计算时间

2023-07-06 16:27:35.045735

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: agm005619829).

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 agm005619829
data_agm005619829
_cell_length_a     3.19380
_cell_length_b     8.44021
_cell_length_c     8.44021
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       197.03558
_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
  Ce1 Ce 0.00000 0.33333 0.66667 1.00000
  Ce2 Ce 1.00000 0.66667 0.33333 1.00000
  Np1 Np 0.00000 0.00000 1.00000 1.00000
  Au1 Au 0.50000 0.33257 0.33257 1.00000
  Au2 Au 0.50000 0.66743 0.66743 1.00000
  Au3 Au 0.50000 1.00000 0.66743 1.00000
  Au4 Au 0.50000 0.66743 1.00000 1.00000
  Au5 Au 0.50000 0.33257 1.00000 1.00000
  Au6 Au 0.50000 0.00000 0.33257 1.00000
获取直接链接