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Sr6P2SI3

Alexandria ALEX

Alex-ID: agm004610941 · 空间群: C2/m (#12)

基础信息

化学式
Sr6P2SI3
Alex-ID
agm004610941
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
407.91
ų
晶胞参数 a
7.7709
Å
晶胞参数 b
7.7709
Å
晶胞参数 c
8.2187
Å
α 角
99.05
°
β 角
99.05
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Sr6P2SI3
Sr
6.00 · 50.0%
P
2.00 · 16.7%
S
1.00 · 8.3%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0220
eV/atom
形成能
-1.5600
eV/atom
校正后总能量
-48.4551
eV
原始总能量
-47.7916
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8291
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Sr3PI3 Sr2PI SrS Sr

计算时间

2022-06-28 17:37:37.222038

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: agm004610941).

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 agm004610941
data_agm004610941
_cell_length_a     7.77085
_cell_length_b     7.77085
_cell_length_c     8.21866
_cell_angle_alpha  99.05395
_cell_angle_beta   99.05395
_cell_angle_gamma  120.01018
_cell_volume       407.91164
_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 0.93400 0.59675 0.80195 1.00000
  Sr2 Sr 0.72846 0.72846 0.19715 1.00000
  Sr3 Sr 0.06600 0.40325 0.19805 1.00000
  Sr4 Sr 0.59675 0.93400 0.80195 1.00000
  Sr5 Sr 0.27154 0.27154 0.80285 1.00000
  Sr6 Sr 0.40325 0.06600 0.19805 1.00000
  P1 P 0.33313 0.66687 0.00000 1.00000
  P2 P 0.66687 0.33313 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16500 0.83500 0.50000 1.00000
  I2 I 0.83500 0.16500 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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