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Ac2MgSi3

Alexandria ALEX

Alex-ID: agm017358510 · 空间群: Pmm2 (#25)

基础信息

化学式
Ac2MgSi3
Alex-ID
agm017358510
元素数
3
位点数
6
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
152.90
ų
晶胞参数 a
4.4467
Å
晶胞参数 b
4.6095
Å
晶胞参数 c
7.4599
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2MgSi3
Ac
2.00 · 33.3%
Mg
1.00 · 16.7%
Si
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-0.4975
eV/atom
校正后总能量
-29.0656
eV
原始总能量
-29.0656
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
3.3975
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_50_spg38

分解产物

Ac2MgSi2 Ac3Si5 Ac(MgSi)2

计算时间

2025-04-13 16:41:13

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: agm017358510).

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 agm017358510
data_agm017358510
_cell_length_a     4.44667
_cell_length_b     4.60949
_cell_length_c     7.45992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.90499
_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
  Ac1 Ac 0.50000 0.00000 0.01225 1.00000
  Ac2 Ac 0.00000 0.00000 0.48317 1.00000
  Mg1 Mg 0.50000 0.50000 0.66939 1.00000
  Si1 Si 0.00000 0.50000 0.16997 1.00000
  Si2 Si 0.00000 0.50000 0.84908 1.00000
  Si3 Si 0.50000 0.50000 0.31615 1.00000
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