导航

HEAS Data Platform · 材料科学计算数据库

Np2PaTe6

Alexandria ALEX

Alex-ID: agm005663748 · 空间群: C2/c (#15)

基础信息

化学式
Np2PaTe6
Alex-ID
agm005663748
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
547.56
ų
晶胞参数 a
7.1165
Å
晶胞参数 b
9.4994
Å
晶胞参数 c
9.4994
Å
α 角
65.64
°
β 角
72.79
°
γ 角
72.79
°

组成

元素组成(原子分数)
组成信息
化学式
Np2PaTe6
Np
4.00 · 22.2%
Pa
2.00 · 11.1%
Te
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0683
eV/atom
形成能
-0.6374
eV/atom
校正后总能量
-119.9337
eV
原始总能量
-119.9337
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
42.6817
总磁矩
18.0780
μB

其他信息

原型 ID

AB2C6_2156_spg15

分解产物

PaTe2 NpTe2

计算时间

2023-07-09 21:08:09.990885

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: agm005663748).

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 agm005663748
data_agm005663748
_cell_length_a     7.11647
_cell_length_b     9.49939
_cell_length_c     9.49939
_cell_angle_alpha  65.64168
_cell_angle_beta   72.78971
_cell_angle_gamma  72.78971
_cell_volume       547.55533
_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 0.96310 0.77023 0.76581 1.00000
  Np2 Np 0.53690 0.23419 0.22977 1.00000
  Np3 Np 0.03690 0.22977 0.23419 1.00000
  Np4 Np 0.46310 0.76581 0.77023 1.00000
  Pa1 Pa 0.25000 0.33239 0.66761 1.00000
  Pa2 Pa 0.75000 0.66761 0.33239 1.00000
  Te1 Te 0.32717 0.68378 0.52523 1.00000
  Te2 Te 0.17283 0.47477 0.31622 1.00000
  Te3 Te 0.67283 0.31622 0.47477 1.00000
  Te4 Te 0.82717 0.52523 0.68378 1.00000
  Te5 Te 0.80188 0.92495 0.43631 1.00000
  Te6 Te 0.69812 0.56369 0.07505 1.00000
  Te7 Te 0.19812 0.07505 0.56369 1.00000
  Te8 Te 0.30188 0.43631 0.92495 1.00000
  Te9 Te 0.07048 0.82895 0.03713 1.00000
  Te10 Te 0.42952 0.96287 0.17105 1.00000
  Te11 Te 0.92952 0.17105 0.96287 1.00000
  Te12 Te 0.57048 0.03713 0.82895 1.00000
获取直接链接