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K2CaAgF5

Alexandria ALEX

Alex-ID: agm005152104 · 空间群: Cmcm (#63)

基础信息

化学式
K2CaAgF5
Alex-ID
agm005152104
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
310.18
ų
晶胞参数 a
3.5981
Å
晶胞参数 b
8.6157
Å
晶胞参数 c
10.2312
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.05
°

组成

元素组成(原子分数)
组成信息
化学式
K2CaAgF5
K
4.00 · 22.2%
Ca
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
0.0497
eV/atom
形成能
-2.9606
eV/atom
校正后总能量
-81.6123
eV
原始总能量
-81.6123
eV

电子结构

间接带隙
2.0999
eV
直接带隙
2.3677
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_223_spg36

分解产物

KCaF3 KAgF2

计算时间

2023-01-20 13:34:10.185970

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: agm005152104).

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 agm005152104
data_agm005152104
_cell_length_a     3.59810
_cell_length_b     8.61572
_cell_length_c     10.23124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.05264
_cell_volume       310.17871
_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 0.88185 0.76370 0.78587 1.00000
  K2 K 0.11814 0.23629 0.73065 1.00000
  K3 K 0.11815 0.23630 0.28587 1.00000
  K4 K 0.88186 0.76371 0.23065 1.00000
  Ca1 Ca 0.76856 0.53712 0.50823 1.00000
  Ca2 Ca 0.23144 0.46288 0.00823 1.00000
  Ag1 Ag 0.50704 0.01407 0.00832 1.00000
  Ag2 Ag 0.49296 0.98593 0.50832 1.00000
  F1 F 0.36586 0.73171 0.00804 1.00000
  F2 F 0.72388 0.44776 0.86925 1.00000
  F3 F 0.50001 0.00003 0.75818 1.00000
  F4 F 0.27603 0.55206 0.64720 1.00000
  F5 F 0.90181 0.80363 0.50824 1.00000
  F6 F 0.63414 0.26829 0.50804 1.00000
  F7 F 0.27612 0.55224 0.36925 1.00000
  F8 F 0.49999 0.99997 0.25818 1.00000
  F9 F 0.72397 0.44794 0.14720 1.00000
  F10 F 0.09819 0.19637 0.00824 1.00000
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