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In2Mo

Alexandria ALEX

Alex-ID: agm005472467 · 空间群: Cm (#8)

基础信息

化学式
In2Mo
Alex-ID
agm005472467
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
121.75
ų
晶胞参数 a
5.7610
Å
晶胞参数 b
5.7610
Å
晶胞参数 c
7.3582
Å
α 角
79.05
°
β 角
79.05
°
γ 角
30.57
°

组成

元素组成(原子分数)
组成信息
化学式
In2Mo
In
4.00 · 66.7%
Mo
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.4063
eV/atom
形成能
0.4063
eV/atom
校正后总能量
-30.3032
eV
原始总能量
-30.3032
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0365
eV
费米能级态密度
3.8481
总磁矩
0.0003
μB

其他信息

原型 ID

AB2_1946_spg8

分解产物

Mo In

计算时间

2023-03-21 15:10:11.646825

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: agm005472467).

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 agm005472467
data_agm005472467
_cell_length_a     5.76099
_cell_length_b     5.76099
_cell_length_c     7.35819
_cell_angle_alpha  79.04914
_cell_angle_beta   79.04914
_cell_angle_gamma  30.56529
_cell_volume       121.75418
_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
  In1 In 0.01738 0.01738 0.03693 1.00000
  In2 In 0.65869 0.65869 0.66339 1.00000
  In3 In 0.31702 0.31702 0.31476 1.00000
  In4 In 0.38998 0.38998 0.72307 1.00000
  Mo1 Mo 0.04246 0.04246 0.41257 1.00000
  Mo2 Mo 0.74112 0.74112 0.01594 1.00000
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