导航

HEAS Data Platform · 材料科学计算数据库

Sr4MgGa

Alexandria ALEX

Alex-ID: agm005807356 · 空间群: C2/c (#15)

基础信息

化学式
Sr4MgGa
Alex-ID
agm005807356
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
503.34
ų
晶胞参数 a
7.0980
Å
晶胞参数 b
9.0832
Å
晶胞参数 c
9.0832
Å
α 角
111.99
°
β 角
102.11
°
γ 角
102.11
°

组成

元素组成(原子分数)
组成信息
化学式
Sr4MgGa
Sr
8.00 · 66.7%
Mg
2.00 · 16.7%
Ga
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0551
eV/atom
形成能
-0.1118
eV/atom
校正后总能量
-24.1051
eV
原始总能量
-24.1051
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
16.2035
总磁矩
0.0011
μB

其他信息

原型 ID

ABC4_180_spg2

分解产物

Sr8Ga7 SrMg2 Sr

计算时间

2023-07-29 08:00:11.256537

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: agm005807356).

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 agm005807356
data_agm005807356
_cell_length_a     7.09797
_cell_length_b     9.08321
_cell_length_c     9.08321
_cell_angle_alpha  111.98921
_cell_angle_beta   102.11310
_cell_angle_gamma  102.11307
_cell_volume       503.34338
_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
  Sr1 Sr 0.85579 0.64181 0.79338 1.00000
  Sr2 Sr 0.05888 0.93809 0.27857 1.00000
  Sr3 Sr 0.64421 0.20662 0.35819 1.00000
  Sr4 Sr 0.44112 0.72143 0.06191 1.00000
  Sr5 Sr 0.55888 0.27857 0.93809 1.00000
  Sr6 Sr 0.35579 0.79338 0.64181 1.00000
  Sr7 Sr 0.94112 0.06191 0.72143 1.00000
  Sr8 Sr 0.14421 0.35819 0.20662 1.00000
  Mg1 Mg 0.75000 0.62515 0.37485 1.00000
  Mg2 Mg 0.25000 0.37485 0.62515 1.00000
  Ga1 Ga 0.25000 0.00031 0.99969 1.00000
  Ga2 Ga 0.75000 0.99969 0.00031 1.00000
获取直接链接