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Np3MnSn5

Alexandria ALEX

Alex-ID: agm072646594 · 空间群: P1 (#1)

基础信息

化学式
Np3MnSn5
Alex-ID
agm072646594
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
215.66
ų
晶胞参数 a
5.8955
Å
晶胞参数 b
5.8998
Å
晶胞参数 c
6.4209
Å
α 角
102.69
°
β 角
96.93
°
γ 角
92.69
°

组成

元素组成(原子分数)
组成信息
化学式
Np3MnSn5
Np
3.00 · 33.3%
Mn
1.00 · 11.1%
Sn
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1977
eV/atom
形成能
0.0850
eV/atom
校正后总能量
-67.2412
eV
原始总能量
-67.2412
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
15.5034
总磁矩
1.8668
μB

其他信息

原型 ID

AB3C5_1206_spg1

分解产物

Np2Sn Mn NpSn3

计算时间

2024-09-26 09:23:55.083730

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: agm072646594).

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 agm072646594
data_agm072646594
_cell_length_a     5.89546
_cell_length_b     5.89977
_cell_length_c     6.42088
_cell_angle_alpha  102.68659
_cell_angle_beta   96.93133
_cell_angle_gamma  92.68725
_cell_volume       215.66383
_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 0.22521 0.76758 0.93572 1.00000
  Np2 Np 0.89274 0.51797 0.95200 1.00000
  Np3 Np 0.30411 0.89143 0.32040 1.00000
  Mn1 Mn 0.61561 0.72748 0.27834 1.00000
  Sn1 Sn 0.37985 0.31559 0.06489 1.00000
  Sn2 Sn 0.79814 0.03695 0.08916 1.00000
  Sn3 Sn 0.98006 0.50140 0.45901 1.00000
  Sn4 Sn 0.86709 0.02696 0.61027 1.00000
  Sn5 Sn 0.48367 0.44786 0.56402 1.00000
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