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Np3Fe4Sn7

Alexandria ALEX

Alex-ID: agm009162467 · 空间群: C2/m (#12)

基础信息

化学式
Np3Fe4Sn7
Alex-ID
agm009162467
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
297.36
ų
晶胞参数 a
8.1496
Å
晶胞参数 b
8.1496
Å
晶胞参数 c
9.6759
Å
α 角
64.41
°
β 角
64.41
°
γ 角
31.18
°

组成

元素组成(原子分数)
组成信息
化学式
Np3Fe4Sn7
Np
3.00 · 21.4%
Fe
4.00 · 28.6%
Sn
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.1412
eV/atom
形成能
0.0442
eV/atom
校正后总能量
-100.0741
eV
原始总能量
-100.0741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
22.4152
总磁矩
6.4803
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

NpFe Fe NpSn3

计算时间

2024-03-04 20:34:36.062425

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: agm009162467).

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 agm009162467
data_agm009162467
_cell_length_a     8.14963
_cell_length_b     8.14963
_cell_length_c     9.67590
_cell_angle_alpha  64.41424
_cell_angle_beta   64.41424
_cell_angle_gamma  31.17512
_cell_volume       297.35554
_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 0.67429 0.67429 0.81244 1.00000
  Np2 Np 0.32571 0.32571 0.18756 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.31356 0.31356 0.79484 1.00000
  Fe2 Fe 0.68644 0.68644 0.20516 1.00000
  Fe3 Fe 0.09258 0.09258 0.60835 1.00000
  Fe4 Fe 0.90742 0.90742 0.39165 1.00000
  Sn1 Sn 0.69224 0.69224 0.45893 1.00000
  Sn2 Sn 0.51097 0.51097 0.23829 1.00000
  Sn3 Sn 0.16967 0.16967 0.07105 1.00000
  Sn4 Sn 0.30776 0.30776 0.54107 1.00000
  Sn5 Sn 0.83033 0.83033 0.92895 1.00000
  Sn6 Sn 0.00000 0.00000 0.00000 1.00000
  Sn7 Sn 0.48903 0.48903 0.76171 1.00000
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