Sr7(P6Cl)2

Alexandria ALEX

Alex-ID: agm006209554 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式

Sr7(P6Cl)2

Alex-ID

agm006209554

元素数

位点数

空间群

P-6 (#174)

晶系

hexagonal

体积

521.39

Å³

晶胞参数 a

12.9195

晶胞参数 b

12.9195

晶胞参数 c

3.6070

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sr7(P6Cl)2

7.00 · 33.3%

12.00 · 57.1%

2.00 · 9.5%

能量与稳定性

凸包上方能量

0.1405

eV/atom

形成能

-0.9482

eV/atom

校正后总能量

-99.1642

原始总能量

-99.1642

电子结构

间接带隙

0.0604

直接带隙

0.1174

费米能级态密度

4.6867

总磁矩

0.0000

μB

其他信息

原型 ID

A2B7C12_68_spg147

分解产物

SrP2 SrCl2

计算时间

2023-10-26 12:37:26.285409

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: agm006209554).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006209554
data_agm006209554
_cell_length_a     12.91948
_cell_length_b     12.91948
_cell_length_c     3.60697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       521.39074
_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 0.33333 0.66667 0.00000 1.00000
  Sr2 Sr 0.50069 0.37872 0.00000 1.00000
  Sr3 Sr 0.62128 0.12196 0.00000 1.00000
  Sr4 Sr 0.87803 0.49932 0.00000 1.00000
  Sr5 Sr 0.13594 0.91058 0.50000 1.00000
  Sr6 Sr 0.08942 0.22537 0.50000 1.00000
  Sr7 Sr 0.77463 0.86406 0.50000 1.00000
  P1 P 0.35399 0.09450 0.00000 1.00000
  P2 P 0.90549 0.25949 0.00000 1.00000
  P3 P 0.74051 0.64601 0.00000 1.00000
  P4 P 0.12789 0.71420 0.00000 1.00000
  P5 P 0.28580 0.41368 0.00000 1.00000
  P6 P 0.58631 0.87209 0.00000 1.00000
  P7 P 0.31033 0.17796 0.50000 1.00000
  P8 P 0.82205 0.13238 0.50000 1.00000
  P9 P 0.86763 0.68968 0.50000 1.00000
  P10 P 0.49096 0.89373 0.50000 1.00000
  P11 P 0.10626 0.59723 0.50000 1.00000
  P12 P 0.40277 0.50903 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.66667 0.33333 0.50000 1.00000

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