导航

HEAS Data Platform · 材料科学计算数据库

K2SrAgF5

Alexandria ALEX

Alex-ID: agm005152102 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2SrAgF5
Alex-ID
agm005152102
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
344.10
ų
晶胞参数 a
3.7717
Å
晶胞参数 b
8.0868
Å
晶胞参数 c
11.6016
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.49
°

组成

元素组成(原子分数)
组成信息
化学式
K2SrAgF5
K
4.00 · 22.2%
Sr
2.00 · 11.1%
Ag
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0711
eV/atom
形成能
-2.9326
eV/atom
校正后总能量
-80.4823
eV
原始总能量
-80.4823
eV

电子结构

间接带隙
2.6097
eV
直接带隙
2.6097
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

KAgF2 KF SrF2

计算时间

2023-01-24 10:03:56.371009

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: agm005152102).

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 agm005152102
data_agm005152102
_cell_length_a     3.77171
_cell_length_b     8.08676
_cell_length_c     11.60161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.48570
_cell_volume       344.10326
_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
  K1 K 0.87492 0.74984 0.79263 1.00000
  K2 K 0.09917 0.19834 0.68263 1.00000
  K3 K 0.12508 0.25016 0.29263 1.00000
  K4 K 0.90083 0.80166 0.18263 1.00000
  Sr1 Sr 0.78278 0.56555 0.50998 1.00000
  Sr2 Sr 0.21722 0.43445 0.00998 1.00000
  Ag1 Ag 0.52310 0.04619 0.96704 1.00000
  Ag2 Ag 0.47690 0.95381 0.46704 1.00000
  F1 F 0.36875 0.73751 0.00208 1.00000
  F2 F 0.70629 0.41258 0.87836 1.00000
  F3 F 0.49939 0.99879 0.77576 1.00000
  F4 F 0.27396 0.54793 0.64589 1.00000
  F5 F 0.93175 0.86351 0.56959 1.00000
  F6 F 0.63125 0.26249 0.50208 1.00000
  F7 F 0.29371 0.58742 0.37836 1.00000
  F8 F 0.50061 0.00121 0.27576 1.00000
  F9 F 0.72604 0.45207 0.14589 1.00000
  F10 F 0.06825 0.13649 0.06959 1.00000
获取直接链接