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Zr8Sn6S

Alexandria ALEX

Alex-ID: agm072987656 · 空间群: R-3 (#148)

基础信息

化学式
Zr8Sn6S
Alex-ID
agm072987656
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
340.85
ų
晶胞参数 a
7.3065
Å
晶胞参数 b
7.3065
Å
晶胞参数 c
7.3065
Å
α 角
71.58
°
β 角
71.58
°
γ 角
71.58
°

组成

元素组成(原子分数)
组成信息
化学式
Zr8Sn6S
Zr
8.00 · 53.3%
Sn
6.00 · 40.0%
S
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1704
eV/atom
形成能
-0.6255
eV/atom
校正后总能量
-105.9129
eV
原始总能量
-105.2494
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0584
eV
费米能级态密度
13.1330
总磁矩
0.0003
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Zr5Sn3S ZrSn2 Zr5Sn4

计算时间

2024-10-07 09:27:18.874292

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: agm072987656).

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 agm072987656
data_agm072987656
_cell_length_a     7.30653
_cell_length_b     7.30653
_cell_length_c     7.30653
_cell_angle_alpha  71.58045
_cell_angle_beta   71.58045
_cell_angle_gamma  71.58045
_cell_volume       340.84671
_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
  Zr1 Zr 0.28113 0.28113 0.28113 1.00000
  Zr2 Zr 0.71887 0.71887 0.71887 1.00000
  Zr3 Zr 0.86285 0.07043 0.34122 1.00000
  Zr4 Zr 0.34122 0.86285 0.07043 1.00000
  Zr5 Zr 0.07043 0.34122 0.86285 1.00000
  Zr6 Zr 0.13715 0.92957 0.65878 1.00000
  Zr7 Zr 0.65878 0.13715 0.92957 1.00000
  Zr8 Zr 0.92957 0.65878 0.13715 1.00000
  Sn1 Sn 0.13915 0.63671 0.45824 1.00000
  Sn2 Sn 0.45824 0.13915 0.63671 1.00000
  Sn3 Sn 0.63671 0.45824 0.13915 1.00000
  Sn4 Sn 0.86085 0.36329 0.54176 1.00000
  Sn5 Sn 0.54176 0.86085 0.36329 1.00000
  Sn6 Sn 0.36329 0.54176 0.86085 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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