FeH12(SO7)2

Alexandria ALEX

Alex-ID: agm005248679 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

FeH12(SO7)2

Alex-ID

agm005248679

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

677.36

Å³

晶胞参数 a

12.6130

晶胞参数 b

6.2240

晶胞参数 c

9.0339

α 角

72.77

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

FeH12(SO7)2

2.00 · 3.4%

24.00 · 41.4%

4.00 · 6.9%

28.00 · 48.3%

能量与稳定性

凸包上方能量

0.0304

eV/atom

形成能

-1.5626

eV/atom

校正后总能量

-340.6514

原始总能量

-312.8674

电子结构

间接带隙

0.0128

直接带隙

0.0216

费米能级态密度

20.9774

总磁矩

12.1968

μB

其他信息

原型 ID

AB2C12D14_3_spg14

分解产物

H18SO12 Fe2H6(SO5)3 H2O SO12

计算时间

2023-06-10 07:18:25.843500

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: agm005248679).

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 agm005248679
data_agm005248679
_cell_length_a     12.61301
_cell_length_b     6.22404
_cell_length_c     9.03395
_cell_angle_alpha  72.76595
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       677.35916
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  H1 H 0.93576 0.67436 0.88772 1.00000
  H2 H 0.14424 0.32056 0.97408 1.00000
  H3 H 0.60332 0.96602 0.76368 1.00000
  H4 H 0.38031 0.89563 0.75870 1.00000
  H5 H 0.69108 0.02564 0.62859 1.00000
  H6 H 0.91859 0.34062 0.77138 1.00000
  H7 H 0.41859 0.65938 0.72862 1.00000
  H8 H 0.19108 0.97436 0.87141 1.00000
  H9 H 0.88031 0.10437 0.74130 1.00000
  H10 H 0.10332 0.03398 0.73632 1.00000
  H11 H 0.64424 0.67944 0.52592 1.00000
  H12 H 0.43576 0.32564 0.61228 1.00000
  H13 H 0.56424 0.67436 0.38772 1.00000
  H14 H 0.35576 0.32056 0.47408 1.00000
  H15 H 0.89668 0.96602 0.26368 1.00000
  H16 H 0.11969 0.89563 0.25870 1.00000
  H17 H 0.80892 0.02564 0.12859 1.00000
  H18 H 0.58141 0.34062 0.27138 1.00000
  H19 H 0.08141 0.65938 0.22862 1.00000
  H20 H 0.30892 0.97436 0.37141 1.00000
  H21 H 0.61969 0.10437 0.24130 1.00000
  H22 H 0.39668 0.03398 0.23632 1.00000
  H23 H 0.85576 0.67944 0.02592 1.00000
  H24 H 0.06424 0.32564 0.11228 1.00000
  S1 S 0.35996 0.24263 0.90707 1.00000
  S2 S 0.85996 0.75737 0.59293 1.00000
  S3 S 0.14004 0.24263 0.40707 1.00000
  S4 S 0.64004 0.75737 0.09293 1.00000
  O1 O 0.93045 0.71340 0.98797 1.00000
  O2 O 0.57913 0.82031 0.94596 1.00000
  O3 O 0.11393 0.95996 0.84997 1.00000
  O4 O 0.26914 0.38438 0.92741 1.00000
  O5 O 0.32104 0.03864 0.86928 1.00000
  O6 O 0.90943 0.17445 0.81902 1.00000
  O7 O 0.92889 0.62149 0.72088 1.00000
  O8 O 0.42889 0.37851 0.77912 1.00000
  O9 O 0.40943 0.82555 0.68098 1.00000
  O10 O 0.82104 0.96136 0.63072 1.00000
  O11 O 0.76914 0.61562 0.57259 1.00000
  O12 O 0.61393 0.04004 0.65003 1.00000
  O13 O 0.56955 0.71340 0.48797 1.00000
  O14 O 0.92087 0.82031 0.44596 1.00000
  O15 O 0.07913 0.17969 0.55404 1.00000
  O16 O 0.43045 0.28660 0.51203 1.00000
  O17 O 0.38607 0.95996 0.34997 1.00000
  O18 O 0.23086 0.38438 0.42741 1.00000
  O19 O 0.17896 0.03864 0.36928 1.00000
  O20 O 0.59057 0.17445 0.31902 1.00000
  O21 O 0.57111 0.62149 0.22088 1.00000
  O22 O 0.07111 0.37851 0.27912 1.00000
  O23 O 0.09057 0.82555 0.18098 1.00000
  O24 O 0.67896 0.96136 0.13072 1.00000
  O25 O 0.73086 0.61562 0.07259 1.00000
  O26 O 0.88607 0.04004 0.15003 1.00000
  O27 O 0.42087 0.17969 0.05404 1.00000
  O28 O 0.06955 0.28660 0.01203 1.00000

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