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Na2MnSnH8

Alexandria ALEX

Alex-ID: agm007432983 · 空间群: P-1 (#2)

基础信息

化学式
Na2MnSnH8
Alex-ID
agm007432983
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
137.44
ų
晶胞参数 a
5.7463
Å
晶胞参数 b
5.4090
Å
晶胞参数 c
4.9159
Å
α 角
102.35
°
β 角
111.34
°
γ 角
77.58
°

组成

元素组成(原子分数)
组成信息
化学式
Na2MnSnH8
Na
2.00 · 16.7%
Mn
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2027
eV/atom
形成能
0.0292
eV/atom
校正后总能量
-41.3776
eV
原始总能量
-41.3776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0246
eV
费米能级态密度
3.4870
总磁矩
1.5446
μB

其他信息

原型 ID

ABC2D8_318_spg2

分解产物

MnH2 Na3MnH8 SnH2

计算时间

2024-02-08 14:26:05

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: agm007432983).

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 agm007432983
data_agm007432983
_cell_length_a     5.74628
_cell_length_b     5.40903
_cell_length_c     4.91587
_cell_angle_alpha  102.34613
_cell_angle_beta   111.33566
_cell_angle_gamma  77.58030
_cell_volume       137.43954
_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
  Na1 Na 0.36392 0.83762 0.63247 1.00000
  Na2 Na 0.63608 0.16238 0.36753 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.94936 0.26437 0.23938 1.00000
  H2 H 0.94080 0.85427 0.23091 1.00000
  H3 H 0.69349 0.04489 0.81662 1.00000
  H4 H 0.05064 0.73563 0.76062 1.00000
  H5 H 0.05920 0.14573 0.76909 1.00000
  H6 H 0.30651 0.95511 0.18338 1.00000
  H7 H 0.33163 0.48128 0.24323 1.00000
  H8 H 0.66837 0.51872 0.75677 1.00000
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