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NpMn2SnH8

Alexandria ALEX

Alex-ID: agm007451719 · 空间群: C2 (#5)

基础信息

化学式
NpMn2SnH8
Alex-ID
agm007451719
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
94.51
ų
晶胞参数 a
4.4684
Å
晶胞参数 b
4.4684
Å
晶胞参数 c
6.1015
Å
α 角
69.57
°
β 角
69.57
°
γ 角
57.77
°

组成

元素组成(原子分数)
组成信息
化学式
NpMn2SnH8
Np
1.00 · 8.3%
Mn
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0866
eV/atom
形成能
-0.0875
eV/atom
校正后总能量
-62.2503
eV
原始总能量
-62.2503
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0157
eV
费米能级态密度
10.6842
总磁矩
3.0315
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

MnH2 NpMnH5 Mn4H3 SnH2

计算时间

2024-02-09 13:37:01

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: agm007451719).

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 agm007451719
data_agm007451719
_cell_length_a     4.46840
_cell_length_b     4.46840
_cell_length_c     6.10154
_cell_angle_alpha  69.56933
_cell_angle_beta   69.56933
_cell_angle_gamma  57.76997
_cell_volume       94.51133
_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 0.47432 0.52568 0.00000 1.00000
  Mn1 Mn 0.67456 0.75317 0.35781 1.00000
  Mn2 Mn 0.24683 0.32544 0.64219 1.00000
  Sn1 Sn 0.97040 0.02960 0.50000 1.00000
  H1 H 0.06084 0.09358 0.84510 1.00000
  H2 H 0.43623 0.19598 0.37881 1.00000
  H3 H 0.90642 0.93916 0.15490 1.00000
  H4 H 0.80402 0.56377 0.62119 1.00000
  H5 H 0.91079 0.47938 0.17590 1.00000
  H6 H 0.04494 0.56127 0.84640 1.00000
  H7 H 0.43873 0.95506 0.15360 1.00000
  H8 H 0.52062 0.08921 0.82410 1.00000
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