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Np2Sc5Nb2

Alexandria ALEX

Alex-ID: agm009790435 · 空间群: P-1 (#2)

基础信息

化学式
Np2Sc5Nb2
Alex-ID
agm009790435
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
200.99
ų
晶胞参数 a
4.7937
Å
晶胞参数 b
6.1142
Å
晶胞参数 c
7.5962
Å
α 角
100.86
°
β 角
91.14
°
γ 角
112.49
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Sc5Nb2
Np
2.00 · 22.2%
Sc
5.00 · 55.6%
Nb
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2119
eV/atom
形成能
0.2119
eV/atom
校正后总能量
-75.7715
eV
原始总能量
-75.7715
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
17.2736
总磁矩
6.2356
μB

其他信息

原型 ID

A2B2C5_578_spg2

分解产物

Np Sc Nb

计算时间

2024-04-06 14:57:38

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: agm009790435).

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 agm009790435
data_agm009790435
_cell_length_a     4.79370
_cell_length_b     6.11415
_cell_length_c     7.59624
_cell_angle_alpha  100.85935
_cell_angle_beta   91.13783
_cell_angle_gamma  112.48658
_cell_volume       200.99097
_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 0.46960 0.97638 0.66177 1.00000
  Np2 Np 0.53040 0.02362 0.33823 1.00000
  Sc1 Sc 0.31870 0.63904 0.95863 1.00000
  Sc2 Sc 0.68130 0.36096 0.04137 1.00000
  Sc3 Sc 0.22322 0.44251 0.34838 1.00000
  Sc4 Sc 0.77678 0.55749 0.65162 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.09155 0.18732 0.65956 1.00000
  Nb2 Nb 0.90845 0.81268 0.34044 1.00000
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