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KFeSO4F

Alexandria ALEX

Alex-ID: agm005236910 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
KFeSO4F
Alex-ID
agm005236910
元素数
5
位点数
64
空间群
C2/c (#15)
晶系
monoclinic
体积
931.30
ų
晶胞参数 a
8.2480
Å
晶胞参数 b
8.2480
Å
晶胞参数 c
15.3195
Å
α 角
88.94
°
β 角
88.94
°
γ 角
63.36
°

组成

元素组成（原子分数）
组成信息
化学式
KFeSO4F
K
8.00 · 12.5%
Fe
8.00 · 12.5%
S
8.00 · 12.5%
O
32.00 · 50.0%
F
8.00 · 12.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.3393
eV/atom
校正后总能量
-429.2816
eV
原始总能量
-379.6366
eV

电子结构

间接带隙
3.8116
eV
直接带隙
3.8294
eV
费米能级态密度
0.0000
总磁矩
32.0000
μB

其他信息

原型 ID

ABCDE4_69_spg15

分解产物

KFeSO4F

计算时间

2024-10-10 18:38:56

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: agm005236910).

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 agm005236910
data_agm005236910
_cell_length_a     8.24797
_cell_length_b     8.24797
_cell_length_c     15.31945
_cell_angle_alpha  88.93931
_cell_angle_beta   88.93931
_cell_angle_gamma  63.35811
_cell_volume       931.29663
_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 0.76392 0.50508 0.05360 1.00000
  K2 K 0.49492 0.23608 0.44640 1.00000
  K3 K 0.23608 0.49492 0.94640 1.00000
  K4 K 0.50508 0.76392 0.55360 1.00000
  K5 K 0.99305 0.75990 0.42146 1.00000
  K6 K 0.24010 0.00695 0.07854 1.00000
  K7 K 0.00695 0.24010 0.57854 1.00000
  K8 K 0.75990 0.99305 0.92146 1.00000
  Fe1 Fe 0.12977 0.37109 0.24863 1.00000
  Fe2 Fe 0.62891 0.87023 0.25137 1.00000
  Fe3 Fe 0.87023 0.62891 0.75137 1.00000
  Fe4 Fe 0.37109 0.12977 0.74863 1.00000
  Fe5 Fe 0.82706 0.17294 0.25000 1.00000
  Fe6 Fe 0.17294 0.82706 0.75000 1.00000
  Fe7 Fe 0.42158 0.57842 0.25000 1.00000
  Fe8 Fe 0.57842 0.42158 0.75000 1.00000
  S1 S 0.76879 0.50778 0.38325 1.00000
  S2 S 0.49222 0.23121 0.11675 1.00000
  S3 S 0.23121 0.49222 0.61675 1.00000
  S4 S 0.50778 0.76879 0.88325 1.00000
  S5 S 0.01344 0.76924 0.14190 1.00000
  S6 S 0.23076 0.98656 0.35810 1.00000
  S7 S 0.98656 0.23076 0.85810 1.00000
  S8 S 0.76924 0.01344 0.64190 1.00000
  O1 O 0.96700 0.43275 0.36531 1.00000
  O2 O 0.56725 0.03300 0.13469 1.00000
  O3 O 0.03300 0.56725 0.63469 1.00000
  O4 O 0.43275 0.96700 0.86531 1.00000
  O5 O 0.29043 0.31629 0.12854 1.00000
  O6 O 0.68371 0.70957 0.37146 1.00000
  O7 O 0.70957 0.68371 0.87146 1.00000
  O8 O 0.31629 0.29043 0.62854 1.00000
  O9 O 0.73603 0.46068 0.47258 1.00000
  O10 O 0.53932 0.26397 0.02742 1.00000
  O11 O 0.26397 0.53932 0.52742 1.00000
  O12 O 0.46068 0.73603 0.97258 1.00000
  O13 O 0.68370 0.42974 0.31953 1.00000
  O14 O 0.57026 0.31630 0.18047 1.00000
  O15 O 0.31630 0.57026 0.68047 1.00000
  O16 O 0.42974 0.68370 0.81953 1.00000
  O17 O 0.03027 0.06216 0.34843 1.00000
  O18 O 0.93784 0.96973 0.15157 1.00000
  O19 O 0.96973 0.93784 0.65157 1.00000
  O20 O 0.06216 0.03027 0.84843 1.00000
  O21 O 0.31128 0.78584 0.34851 1.00000
  O22 O 0.21416 0.68872 0.15149 1.00000
  O23 O 0.68872 0.21416 0.65149 1.00000
  O24 O 0.78584 0.31128 0.84851 1.00000
  O25 O 0.03219 0.27234 0.94506 1.00000
  O26 O 0.72766 0.96781 0.55494 1.00000
  O27 O 0.96781 0.72766 0.05494 1.00000
  O28 O 0.27234 0.03219 0.44506 1.00000
  O29 O 0.93506 0.69204 0.21262 1.00000
  O30 O 0.30796 0.06494 0.28738 1.00000
  O31 O 0.06494 0.30796 0.78738 1.00000
  O32 O 0.69204 0.93506 0.71262 1.00000
  F1 F 0.96599 0.29278 0.18362 1.00000
  F2 F 0.70722 0.03401 0.31638 1.00000
  F3 F 0.03401 0.70722 0.81638 1.00000
  F4 F 0.29278 0.96599 0.68362 1.00000
  F5 F 0.28854 0.45414 0.31359 1.00000
  F6 F 0.54586 0.71146 0.18641 1.00000
  F7 F 0.71146 0.54586 0.68641 1.00000
  F8 F 0.45414 0.28854 0.81359 1.00000
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