Mg3Si4

Alexandria ALEX

Alex-ID: agm005234495 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mg3Si4

Alex-ID

agm005234495

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

519.76

Å³

晶胞参数 a

7.0826

晶胞参数 b

7.0962

晶胞参数 c

11.6648

α 角

70.06

β 角

82.65

γ 角

70.59

组成

元素组成（原子分数）

组成信息

化学式

Mg3Si4

12.00 · 42.9%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1980

eV/atom

形成能

0.0970

eV/atom

校正后总能量

-103.1866

原始总能量

-103.1866

电子结构

间接带隙

0.0000

直接带隙

0.0503

费米能级态密度

7.1508

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4_1737_spg1

分解产物

Mg2Si Si

计算时间

2023-05-11 16:46:27.668008

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: agm005234495).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005234495
data_agm005234495
_cell_length_a     7.08263
_cell_length_b     7.09621
_cell_length_c     11.66482
_cell_angle_alpha  70.06413
_cell_angle_beta   82.64869
_cell_angle_gamma  70.59423
_cell_volume       519.75701
_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 0.29642 0.75683 0.46354 1.00000
  Mg2 Mg 0.59451 0.09912 0.37607 1.00000
  Mg3 Mg 0.13039 0.00361 0.95771 1.00000
  Mg4 Mg 0.92348 0.67029 0.10181 1.00000
  Mg5 Mg 0.74218 0.80111 0.77890 1.00000
  Mg6 Mg 0.72691 0.28585 0.81820 1.00000
  Mg7 Mg 0.05016 0.22806 0.35626 1.00000
  Mg8 Mg 0.91216 0.69221 0.37376 1.00000
  Mg9 Mg 0.67311 0.33393 0.53522 1.00000
  Mg10 Mg 0.03298 0.46829 0.64972 1.00000
  Mg11 Mg 0.54007 0.54846 0.01595 1.00000
  Mg12 Mg 0.29054 0.24997 0.08480 1.00000
  Si1 Si 0.52348 0.95378 0.95355 1.00000
  Si2 Si 0.89374 0.24672 0.15238 1.00000
  Si3 Si 0.28405 0.38042 0.45901 1.00000
  Si4 Si 0.91515 0.92913 0.53964 1.00000
  Si5 Si 0.35255 0.54266 0.72477 1.00000
  Si6 Si 0.15648 0.66525 0.88205 1.00000
  Si7 Si 0.66035 0.49811 0.26584 1.00000
  Si8 Si 0.54579 0.87393 0.24238 1.00000
  Si9 Si 0.42409 0.17867 0.75667 1.00000
  Si10 Si 0.34263 0.04028 0.61475 1.00000
  Si11 Si 0.69503 0.09055 0.06499 1.00000
  Si12 Si 0.95673 0.42200 0.93345 1.00000
  Si13 Si 0.60299 0.70224 0.60838 1.00000
  Si14 Si 0.02145 0.01629 0.70440 1.00000
  Si15 Si 0.30380 0.48931 0.23580 1.00000
  Si16 Si 0.19181 0.87331 0.21615 1.00000

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