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Mo3SeBr7

Alexandria ALEX

Alex-ID: agm005990008 · 空间群: Cm (#8)

基础信息

化学式
Mo3SeBr7
Alex-ID
agm005990008
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
306.80
ų
晶胞参数 a
7.0850
Å
晶胞参数 b
7.0301
Å
晶胞参数 c
7.9671
Å
α 角
78.77
°
β 角
63.60
°
γ 角
59.74
°

组成

元素组成(原子分数)
组成信息
化学式
Mo3SeBr7
Mo
3.00 · 27.3%
Se
1.00 · 9.1%
Br
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0220
eV/atom
形成能
-0.5693
eV/atom
校正后总能量
-53.9567
eV
原始总能量
-53.9567
eV

电子结构

间接带隙
0.5649
eV
直接带隙
0.5801
eV
费米能级态密度
-0.3060
总磁矩
0.9790
μB

其他信息

原型 ID

AB3C7_240_spg8

分解产物

MoBr4 MoSe2 MoBr2

计算时间

2023-08-13 23:58:07.262405

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: agm005990008).

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 agm005990008
data_agm005990008
_cell_length_a     7.08503
_cell_length_b     7.03012
_cell_length_c     7.96710
_cell_angle_alpha  78.77115
_cell_angle_beta   63.59950
_cell_angle_gamma  59.74128
_cell_volume       306.79739
_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 0.03286 0.32324 0.61105 1.00000
  Mo2 Mo 0.62882 0.72001 0.61336 1.00000
  Mo3 Mo 0.03780 0.72001 0.61336 1.00000
  Se1 Se 0.76189 0.60184 0.87438 1.00000
  Br1 Br 0.33183 0.91150 0.42484 1.00000
  Br2 Br 0.29879 0.59134 0.81109 1.00000
  Br3 Br 0.86631 0.89649 0.37090 1.00000
  Br4 Br 0.29779 0.10061 0.80838 1.00000
  Br5 Br 0.79323 0.10061 0.80838 1.00000
  Br6 Br 0.35985 0.40845 0.36653 1.00000
  Br7 Br 0.86517 0.40845 0.36653 1.00000
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