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MoI

Alexandria ALEX

Alex-ID: agm004463166 · 空间群: I4/m (#87)

基础信息

化学式
MoI
Alex-ID
agm004463166
元素数
2
位点数
16
空间群
I4/m (#87)
晶系
tetragonal
体积
506.45
ų
晶胞参数 a
11.9698
Å
晶胞参数 b
11.9698
Å
晶胞参数 c
3.5348
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MoI
Mo
8.00 · 50.0%
I
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.7998
eV/atom
形成能
0.5173
eV/atom
校正后总能量
-90.7731
eV
原始总能量
-90.7731
eV

电子结构

间接带隙
0.0669
eV
直接带隙
0.1402
eV
费米能级态密度
2.3531
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2262_spg87

分解产物

MoI2 Mo

计算时间

2022-05-30 09:26:25.746017

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: agm004463166).

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 agm004463166
data_agm004463166
_cell_length_a     11.96978
_cell_length_b     11.96978
_cell_length_c     3.53479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.44876
_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
  Mo1 Mo 0.28984 0.80600 0.00000 1.00000
  Mo2 Mo 0.71016 0.19400 0.00000 1.00000
  Mo3 Mo 0.19400 0.28984 0.00000 1.00000
  Mo4 Mo 0.80600 0.71016 0.00000 1.00000
  Mo5 Mo 0.78984 0.30600 0.50000 1.00000
  Mo6 Mo 0.21016 0.69400 0.50000 1.00000
  Mo7 Mo 0.69400 0.78984 0.50000 1.00000
  Mo8 Mo 0.30600 0.21016 0.50000 1.00000
  I1 I 0.49404 0.26920 0.00000 1.00000
  I2 I 0.50596 0.73080 0.00000 1.00000
  I3 I 0.73080 0.49404 0.00000 1.00000
  I4 I 0.26920 0.50596 0.00000 1.00000
  I5 I 0.99404 0.76920 0.50000 1.00000
  I6 I 0.00596 0.23080 0.50000 1.00000
  I7 I 0.23080 0.99404 0.50000 1.00000
  I8 I 0.76920 0.00596 0.50000 1.00000
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