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Mn2NbI

Alexandria ALEX

Alex-ID: agm002854615 · 空间群: I-42d (#122)

基础信息

化学式
Mn2NbI
Alex-ID
agm002854615
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
140.24
ų
晶胞参数 a
4.1768
Å
晶胞参数 b
4.1768
Å
晶胞参数 c
8.5641
Å
α 角
75.89
°
β 角
75.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2NbI
I
2.00 · 25.0%
Nb
2.00 · 25.0%
Mn
4.00 · 50.0%

能量与稳定性

凸包上方能量
1.4247
eV/atom
形成能
1.1617
eV/atom
校正后总能量
-50.6241
eV
原始总能量
-50.6241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
17.7014
总磁矩
-0.0006
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Mn2Nb Nb3I7 MnI2

计算时间

2017-01-02 21:51:28

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: agm002854615).

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 agm002854615
data_agm002854615
_cell_length_a     4.17681
_cell_length_b     4.17681
_cell_length_c     8.56413
_cell_angle_alpha  75.88584
_cell_angle_beta   75.88584
_cell_angle_gamma  90.00000
_cell_volume       140.24175
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.63084 0.12500 0.25000 1.00000
  Mn2 Mn 0.11916 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.36916 0.75000 1.00000
  Mn4 Mn 0.87500 0.88084 0.75000 1.00000
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