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Mg8Al2P

Alexandria ALEX

Alex-ID: agm005508585 · 空间群: C2/m (#12)

基础信息

化学式
Mg8Al2P
Alex-ID
agm005508585
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
235.22
ų
晶胞参数 a
6.3828
Å
晶胞参数 b
5.7652
Å
晶胞参数 c
7.9261
Å
α 角
78.01
°
β 角
90.00
°
γ 角
123.61
°

组成

元素组成(原子分数)
组成信息
化学式
Mg8Al2P
Al
2.00 · 18.2%
Mg
8.00 · 72.7%
P
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1242
eV/atom
形成能
-0.0423
eV/atom
校正后总能量
-26.1226
eV
原始总能量
-26.1226
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
2.9889
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_185_spg12

分解产物

Mg17Al12 Mg3P2 Mg

计算时间

2023-03-15 10:34:59.583502

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: agm005508585).

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 agm005508585
data_agm005508585
_cell_length_a     6.38278
_cell_length_b     5.76516
_cell_length_c     7.92609
_cell_angle_alpha  78.01044
_cell_angle_beta   90.00000
_cell_angle_gamma  123.61198
_cell_volume       235.21992
_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
  Al1 Al 0.63685 0.27369 0.39563 1.00000
  Al2 Al 0.36315 0.72631 0.60437 1.00000
  Mg1 Mg 0.71945 0.43889 0.01936 1.00000
  Mg2 Mg 0.28055 0.56111 0.98064 1.00000
  Mg3 Mg 0.84847 0.69693 0.60799 1.00000
  Mg4 Mg 0.33343 0.15155 0.74470 1.00000
  Mg5 Mg 0.81812 0.15155 0.74470 1.00000
  Mg6 Mg 0.15153 0.30307 0.39201 1.00000
  Mg7 Mg 0.18188 0.84845 0.25530 1.00000
  Mg8 Mg 0.66657 0.84845 0.25530 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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