K2FeH4(SO5)2

Alexandria ALEX

Alex-ID: agm005223185 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2FeH4(SO5)2

Alex-ID

agm005223185

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

944.68

Å³

晶胞参数 a

9.7352

晶胞参数 b

9.5723

晶胞参数 c

11.3123

α 角

111.39

β 角

81.49

γ 角

105.42

组成

元素组成（原子分数）

组成信息

化学式

K2FeH4(SO5)2

8.00 · 10.5%

4.00 · 5.3%

16.00 · 21.1%

8.00 · 10.5%

40.00 · 52.6%

能量与稳定性

凸包上方能量

0.0033

eV/atom

形成能

-1.9604

eV/atom

校正后总能量

-474.8425

原始总能量

-430.5112

电子结构

间接带隙

4.2820

直接带隙

4.2881

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

AB2C2D4E10_18_spg2

分解产物

FeH2SO5 K2FeH8(SO6)2 K2SO4

计算时间

2023-03-23 01:47:11.531923

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: agm005223185).

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 agm005223185
data_agm005223185
_cell_length_a     9.73523
_cell_length_b     9.57233
_cell_length_c     11.31228
_cell_angle_alpha  111.39438
_cell_angle_beta   81.49308
_cell_angle_gamma  105.41865
_cell_volume       944.68431
_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 0.66806 0.75292 0.43055 1.00000
  K2 K 0.91814 0.50305 0.68053 1.00000
  K3 K 0.16805 0.25296 0.93054 1.00000
  K4 K 0.41817 0.00304 0.18056 1.00000
  K5 K 0.08184 0.49694 0.31945 1.00000
  K6 K 0.33196 0.24705 0.56948 1.00000
  K7 K 0.58185 0.99695 0.81946 1.00000
  K8 K 0.83193 0.74708 0.06944 1.00000
  Fe1 Fe 0.37497 0.62498 0.87507 1.00000
  Fe2 Fe 0.62501 0.37504 0.12495 1.00000
  Fe3 Fe 0.87500 0.12499 0.37502 1.00000
  Fe4 Fe 0.12502 0.87500 0.62494 1.00000
  H1 H 0.66070 0.11260 0.55647 1.00000
  H2 H 0.91068 0.86259 0.80633 1.00000
  H3 H 0.16064 0.61265 0.05651 1.00000
  H4 H 0.41067 0.36254 0.30633 1.00000
  H5 H 0.08937 0.13741 0.19365 1.00000
  H6 H 0.33935 0.88736 0.44351 1.00000
  H7 H 0.58930 0.63744 0.69368 1.00000
  H8 H 0.83931 0.38741 0.94352 1.00000
  H9 H 0.61329 0.11709 0.43331 1.00000
  H10 H 0.86331 0.86725 0.68322 1.00000
  H11 H 0.11326 0.61709 0.93333 1.00000
  H12 H 0.36331 0.36723 0.18323 1.00000
  H13 H 0.13672 0.13279 0.31678 1.00000
  H14 H 0.38673 0.88288 0.56668 1.00000
  H15 H 0.63667 0.63275 0.81677 1.00000
  H16 H 0.88671 0.38293 0.06668 1.00000
  S1 S 0.05429 0.85455 0.33234 1.00000
  S2 S 0.30433 0.60465 0.58240 1.00000
  S3 S 0.55427 0.35458 0.83235 1.00000
  S4 S 0.80433 0.10469 0.08240 1.00000
  S5 S 0.69566 0.39530 0.41759 1.00000
  S6 S 0.94573 0.14545 0.66766 1.00000
  S7 S 0.19566 0.89535 0.91760 1.00000
  S8 S 0.44572 0.64543 0.16766 1.00000
  O1 O 0.78187 0.04654 0.19178 1.00000
  O2 O 0.03185 0.79639 0.44170 1.00000
  O3 O 0.28186 0.54651 0.69179 1.00000
  O4 O 0.53186 0.29642 0.94172 1.00000
  O5 O 0.96815 0.20360 0.55830 1.00000
  O6 O 0.21814 0.95350 0.80821 1.00000
  O7 O 0.46816 0.70360 0.05830 1.00000
  O8 O 0.71812 0.45345 0.30821 1.00000
  O9 O 0.32563 0.47847 0.46343 1.00000
  O10 O 0.57547 0.22841 0.71333 1.00000
  O11 O 0.82565 0.97854 0.96341 1.00000
  O12 O 0.07551 0.72837 0.21334 1.00000
  O13 O 0.42451 0.77159 0.28668 1.00000
  O14 O 0.67435 0.52146 0.53657 1.00000
  O15 O 0.92454 0.27163 0.78666 1.00000
  O16 O 0.17435 0.02152 0.03658 1.00000
  O17 O 0.17813 0.99091 0.35278 1.00000
  O18 O 0.42814 0.74105 0.60287 1.00000
  O19 O 0.67813 0.49094 0.85278 1.00000
  O20 O 0.92813 0.24111 0.10289 1.00000
  O21 O 0.57185 0.25889 0.39711 1.00000
  O22 O 0.82188 0.00910 0.64724 1.00000
  O23 O 0.07185 0.75894 0.89711 1.00000
  O24 O 0.32188 0.50906 0.14721 1.00000
  O25 O 0.92032 0.90192 0.32428 1.00000
  O26 O 0.17034 0.65197 0.57428 1.00000
  O27 O 0.42029 0.40196 0.82432 1.00000
  O28 O 0.67033 0.15199 0.07429 1.00000
  O29 O 0.82966 0.34801 0.42570 1.00000
  O30 O 0.07970 0.09806 0.67569 1.00000
  O31 O 0.32965 0.84804 0.92573 1.00000
  O32 O 0.57971 0.59806 0.17570 1.00000
  O33 O 0.66616 0.06120 0.46345 1.00000
  O34 O 0.91611 0.81122 0.71330 1.00000
  O35 O 0.16612 0.56122 0.96349 1.00000
  O36 O 0.41611 0.31120 0.21330 1.00000
  O37 O 0.08391 0.18878 0.28668 1.00000
  O38 O 0.33387 0.93878 0.53653 1.00000
  O39 O 0.58387 0.68878 0.78671 1.00000
  O40 O 0.83385 0.43882 0.03654 1.00000

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