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Mg2Br

Alexandria ALEX

Alex-ID: agm005463559 · 空间群: Cm (#8)

基础信息

化学式
Mg2Br
Alex-ID
agm005463559
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
172.00
ų
晶胞参数 a
6.8656
Å
晶胞参数 b
6.8656
Å
晶胞参数 c
8.5343
Å
α 角
60.20
°
β 角
60.20
°
γ 角
29.90
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Br
Mg
4.00 · 66.7%
Br
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3087
eV/atom
形成能
-0.4341
eV/atom
校正后总能量
-12.3285
eV
原始总能量
-12.3285
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1695
eV
费米能级态密度
1.8202
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2598_spg8

分解产物

MgBr2 Mg

计算时间

2023-03-21 11:10:35.551583

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: agm005463559).

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 agm005463559
data_agm005463559
_cell_length_a     6.86556
_cell_length_b     6.86556
_cell_length_c     8.53430
_cell_angle_alpha  60.20324
_cell_angle_beta   60.20324
_cell_angle_gamma  29.90496
_cell_volume       171.99568
_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 0.53764 0.53764 0.71673 1.00000
  Mg2 Mg 0.67910 0.67910 0.29372 1.00000
  Mg3 Mg 0.93253 0.93253 0.55098 1.00000
  Mg4 Mg 0.26537 0.26537 0.94405 1.00000
  Br1 Br 0.06687 0.06687 0.91896 1.00000
  Br2 Br 0.35184 0.35184 0.40889 1.00000
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