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NpSi2TcNi

Alexandria ALEX

Alex-ID: agm047322397 · 空间群: I-4m2 (#119)

基础信息

化学式
NpSi2TcNi
Alex-ID
agm047322397
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
80.23
ų
晶胞参数 a
5.7580
Å
晶胞参数 b
5.7580
Å
晶胞参数 c
5.7580
Å
α 角
139.35
°
β 角
139.35
°
γ 角
58.84
°

组成

元素组成(原子分数)
组成信息
化学式
NpSi2TcNi
Np
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
1.00 · 20.0%
Ni
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0516
eV/atom
形成能
-0.4478
eV/atom
校正后总能量
-42.1755
eV
原始总能量
-42.1755
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
11.6475
总磁矩
3.8078
μB

其他信息

原型 ID

ABCD2_145_spg1

分解产物

SiTc NpSiNi

计算时间

2025-04-15 21:59:24

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: agm047322397).

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 agm047322397
data_agm047322397
_cell_length_a     5.75797
_cell_length_b     5.75797
_cell_length_c     5.75797
_cell_angle_alpha  139.35400
_cell_angle_beta   139.35400
_cell_angle_gamma  58.83549
_cell_volume       80.23374
_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 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.37197 0.87197 0.50000 1.00000
  Si2 Si 0.12803 0.62803 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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