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NpMnSn

Alexandria ALEX

Alex-ID: agm005677070 · 空间群: C2/m (#12)

基础信息

化学式
NpMnSn
Alex-ID
agm005677070
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
122.23
ų
晶胞参数 a
4.7255
Å
晶胞参数 b
4.7473
Å
晶胞参数 c
5.9462
Å
α 角
113.53
°
β 角
88.11
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NpMnSn
Np
2.00 · 33.3%
Mn
2.00 · 33.3%
Sn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-0.0734
eV/atom
校正后总能量
-52.6665
eV
原始总能量
-52.6665
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
9.7091
总磁矩
4.4719
μB

其他信息

原型 ID

ABC_10902_spg12

分解产物

Np2Sn Mn NpSn3

计算时间

2023-06-17 21:36:24.003934

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: agm005677070).

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 agm005677070
data_agm005677070
_cell_length_a     4.72546
_cell_length_b     4.74735
_cell_length_c     5.94620
_cell_angle_alpha  113.52764
_cell_angle_beta   88.11273
_cell_angle_gamma  90.00001
_cell_volume       122.22523
_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 0.29279 0.88861 0.77723 1.00000
  Np2 Np 0.70721 0.11139 0.22277 1.00000
  Mn1 Mn 0.11524 0.19123 0.38246 1.00000
  Mn2 Mn 0.88476 0.80877 0.61754 1.00000
  Sn1 Sn 0.23088 0.59505 0.19009 1.00000
  Sn2 Sn 0.76912 0.40495 0.80991 1.00000
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