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Sr2Zn3Sb

Alexandria ALEX

Alex-ID: agm017603086 · 空间群: Fmmm (#69)

基础信息

化学式
Sr2Zn3Sb
Alex-ID
agm017603086
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
318.61
ų
晶胞参数 a
9.3391
Å
晶胞参数 b
9.1047
Å
晶胞参数 c
6.3001
Å
α 角
72.04
°
β 角
68.04
°
γ 角
39.92
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Zn3Sb
Sr
4.00 · 33.3%
Zn
6.00 · 50.0%
Sb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0890
eV/atom
形成能
-0.4567
eV/atom
校正后总能量
-28.1523
eV
原始总能量
-28.1523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0891
eV
费米能级态密度
3.5742
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2216_spg69

分解产物

SrZn11 Sr16Sb11 SrZn5

计算时间

2025-04-14 15:02:18

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: agm017603086).

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 agm017603086
data_agm017603086
_cell_length_a     9.33907
_cell_length_b     9.10470
_cell_length_c     6.30009
_cell_angle_alpha  72.04320
_cell_angle_beta   68.03552
_cell_angle_gamma  39.92128
_cell_volume       318.61342
_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 0.25000 0.25000 0.25000 1.00000
  Sr2 Sr 0.24567 0.75433 0.75433 1.00000
  Sr3 Sr 0.75000 0.75000 0.75000 1.00000
  Sr4 Sr 0.75433 0.24567 0.24567 1.00000
  Zn1 Zn 0.83669 0.32124 0.67876 1.00000
  Zn2 Zn 0.67876 0.16331 0.83669 1.00000
  Zn3 Zn 0.16331 0.67876 0.32124 1.00000
  Zn4 Zn 0.32124 0.83669 0.16331 1.00000
  Zn5 Zn 0.15958 0.15958 0.84042 1.00000
  Zn6 Zn 0.84042 0.84042 0.15958 1.00000
  Sb1 Sb 0.66694 0.66694 0.33306 1.00000
  Sb2 Sb 0.33306 0.33306 0.66694 1.00000
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