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Sr6MgCd2

Alexandria ALEX

Alex-ID: agm005698641 · 空间群: Immm (#71)

基础信息

化学式
Sr6MgCd2
Alex-ID
agm005698641
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
765.50
ų
晶胞参数 a
9.9962
Å
晶胞参数 b
9.9962
Å
晶胞参数 c
9.9962
Å
α 角
105.04
°
β 角
111.58
°
γ 角
111.88
°

组成

元素组成(原子分数)
组成信息
化学式
Sr6MgCd2
Sr
12.00 · 66.7%
Mg
2.00 · 11.1%
Cd
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0305
eV/atom
形成能
-0.1382
eV/atom
校正后总能量
-29.6460
eV
原始总能量
-29.6460
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
23.7103
总磁矩
0.1549
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Sr2Cd SrMg2 Sr

计算时间

2023-07-08 17:26:34.419216

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: agm005698641).

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 agm005698641
data_agm005698641
_cell_length_a     9.99618
_cell_length_b     9.99618
_cell_length_c     9.99618
_cell_angle_alpha  105.04145
_cell_angle_beta   111.57806
_cell_angle_gamma  111.88307
_cell_volume       765.50002
_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 0.53905 0.72212 0.81692 1.00000
  Sr2 Sr 0.46095 0.27788 0.18308 1.00000
  Sr3 Sr 0.09480 0.27788 0.81692 1.00000
  Sr4 Sr 0.90520 0.72212 0.18308 1.00000
  Sr5 Sr 0.80350 0.75315 0.55665 1.00000
  Sr6 Sr 0.19650 0.24685 0.44335 1.00000
  Sr7 Sr 0.19650 0.75315 0.94965 1.00000
  Sr8 Sr 0.80350 0.24685 0.05035 1.00000
  Sr9 Sr 0.70179 0.37224 0.67045 1.00000
  Sr10 Sr 0.29821 0.62776 0.32955 1.00000
  Sr11 Sr 0.29821 0.96866 0.67045 1.00000
  Sr12 Sr 0.70179 0.03134 0.32955 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.37713 0.87713 1.00000
  Cd2 Cd 0.50000 0.62287 0.12287 1.00000
  Cd3 Cd 0.65758 1.00000 0.65758 1.00000
  Cd4 Cd 0.34242 0.00000 0.34242 1.00000
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