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Mg3Si4

Alexandria ALEX

Alex-ID: agm005272479 · 空间群: P1 (#1)

基础信息

化学式
Mg3Si4
Alex-ID
agm005272479
元素数
2
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
285.61
ų
晶胞参数 a
3.8226
Å
晶胞参数 b
7.9525
Å
晶胞参数 c
10.3011
Å
α 角
112.92
°
β 角
91.35
°
γ 角
96.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3Si4
Mg
6.00 · 42.9%
Si
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1948
eV/atom
形成能
0.0939
eV/atom
校正后总能量
-51.6371
eV
原始总能量
-51.6371
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2064
eV
费米能级态密度
3.3794
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_361_spg1

分解产物

Mg2Si Si

计算时间

2023-05-06 17:28:04.091140

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: agm005272479).

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 agm005272479
data_agm005272479
_cell_length_a     3.82255
_cell_length_b     7.95252
_cell_length_c     10.30106
_cell_angle_alpha  112.92037
_cell_angle_beta   91.34898
_cell_angle_gamma  96.72344
_cell_volume       285.61493
_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 0.67058 0.61241 0.49923 1.00000
  Mg2 Mg 0.29596 0.91624 0.77123 1.00000
  Mg3 Mg 0.39342 0.32279 0.97509 1.00000
  Mg4 Mg 0.92242 0.65410 0.93397 1.00000
  Mg5 Mg 0.07457 0.02495 0.49709 1.00000
  Mg6 Mg 0.09674 0.32588 0.27901 1.00000
  Si1 Si 0.82291 0.35883 0.64688 1.00000
  Si2 Si 0.37415 0.55993 0.71889 1.00000
  Si3 Si 0.15157 0.67997 0.32655 1.00000
  Si4 Si 0.63960 0.67260 0.18520 1.00000
  Si5 Si 0.84709 0.16403 0.77170 1.00000
  Si6 Si 0.68599 0.97436 0.17919 1.00000
  Si7 Si 0.57311 0.21074 0.40676 1.00000
  Si8 Si 0.19867 0.02328 0.05587 1.00000
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