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MgBr5

Alexandria ALEX

Alex-ID: agm005444887 · 空间群: Cmmm (#65)

基础信息

化学式
MgBr5
Alex-ID
agm005444887
元素数
2
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
218.43
ų
晶胞参数 a
6.9147
Å
晶胞参数 b
6.9147
Å
晶胞参数 c
8.7836
Å
α 角
90.00
°
β 角
90.00
°
γ 角
148.66
°

组成

元素组成(原子分数)
组成信息
化学式
MgBr5
Mg
1.00 · 16.7%
Br
5.00 · 83.3%

能量与稳定性

凸包上方能量
0.2317
eV/atom
形成能
-0.5111
eV/atom
校正后总能量
-13.0257
eV
原始总能量
-13.0257
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7665
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_222_spg38

分解产物

MgBr2 Br

计算时间

2023-03-21 11:48:48.060938

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: agm005444887).

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 agm005444887
data_agm005444887
_cell_length_a     6.91474
_cell_length_b     6.91474
_cell_length_c     8.78359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.66125
_cell_volume       218.42794
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.33241 0.66759 0.50000 1.00000
  Br2 Br 0.13175 0.86825 0.00000 1.00000
  Br3 Br 0.00000 0.00000 0.50000 1.00000
  Br4 Br 0.86825 0.13175 0.00000 1.00000
  Br5 Br 0.66759 0.33241 0.50000 1.00000
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