导航

HEAS Data Platform · 材料科学计算数据库

SrF7

Alexandria ALEX

Alex-ID: agm087428720 · 空间群: P1 (#1)

基础信息

化学式
SrF7
Alex-ID
agm087428720
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
281.06
ų
晶胞参数 a
7.3298
Å
晶胞参数 b
6.9510
Å
晶胞参数 c
7.1030
Å
α 角
105.96
°
β 角
110.42
°
γ 角
111.16
°

组成

元素组成(原子分数)
组成信息
化学式
SrF7
Sr
2.00 · 12.5%
F
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-1.7881
eV/atom
校正后总能量
-51.8759
eV
原始总能量
-51.8759
eV

电子结构

间接带隙
0.9902
eV
直接带隙
1.0346
eV
费米能级态密度
-0.0501
总磁矩
4.0061
μB

其他信息

原型 ID

AB7_362_spg1

分解产物

Sr4F31 SrF2

计算时间

2025-03-22 06:37:16

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: agm087428720).

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 agm087428720
data_agm087428720
_cell_length_a     7.32981
_cell_length_b     6.95098
_cell_length_c     7.10302
_cell_angle_alpha  105.95522
_cell_angle_beta   110.42386
_cell_angle_gamma  111.15619
_cell_volume       281.06035
_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 0.38038 0.12834 0.74051 1.00000
  Sr2 Sr 0.62123 0.87433 0.25652 1.00000
  F1 F 0.10554 0.10237 0.03091 1.00000
  F2 F 0.90019 0.90443 0.96944 1.00000
  F3 F 0.04671 0.62923 0.35571 1.00000
  F4 F 0.95188 0.36759 0.64933 1.00000
  F5 F 0.95254 0.87115 0.53519 1.00000
  F6 F 0.04942 0.13439 0.46410 1.00000
  F7 F 0.64482 0.15062 0.09395 1.00000
  F8 F 0.35446 0.85068 0.90251 1.00000
  F9 F 0.38655 0.44095 0.04285 1.00000
  F10 F 0.61644 0.56261 0.95495 1.00000
  F11 F 0.57211 0.94126 0.59574 1.00000
  F12 F 0.42254 0.05366 0.39695 1.00000
  F13 F 0.87556 0.50576 0.75761 1.00000
  F14 F 0.11964 0.48264 0.25372 1.00000
获取直接链接