Li2Fe2As4H6O17

Alexandria ALEX

Alex-ID: agm006278366 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2Fe2As4H6O17

Alex-ID

agm006278366

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

721.48

Å³

晶胞参数 a

8.8757

晶胞参数 b

9.4535

晶胞参数 c

9.8651

α 角

117.56

β 角

89.45

γ 角

99.57

组成

元素组成（原子分数）

组成信息

化学式

Li2Fe2As4H6O17

4.00 · 6.5%

8.00 · 12.9%

12.00 · 19.4%

34.00 · 54.8%

能量与稳定性

凸包上方能量

0.0088

eV/atom

形成能

-1.7244

eV/atom

校正后总能量

-393.0722

原始总能量

-358.2623

电子结构

间接带隙

2.5499

直接带隙

2.5582

费米能级态密度

0.0000

总磁矩

19.8471

μB

其他信息

原型 ID

A2B2C4D6E17_2_spg2

分解产物

LiFeAs2O7 FeAs(H2O3)2 LiAsO3

计算时间

2024-11-15 00:00:51.593505

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: agm006278366).

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 agm006278366
data_agm006278366
_cell_length_a     8.87573
_cell_length_b     9.45348
_cell_length_c     9.86513
_cell_angle_alpha  117.55697
_cell_angle_beta   89.45104
_cell_angle_gamma  99.57101
_cell_volume       721.47753
_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
  Li1 Li 0.74597 0.18145 0.30256 1.00000
  Li2 Li 0.32984 0.52409 0.78001 1.00000
  Li3 Li 0.67016 0.47591 0.21999 1.00000
  Li4 Li 0.25403 0.81855 0.69744 1.00000
  Fe1 Fe 0.87205 0.24828 0.71668 1.00000
  Fe2 Fe 0.37523 0.26472 0.22521 1.00000
  Fe3 Fe 0.62477 0.73528 0.77479 1.00000
  Fe4 Fe 0.12795 0.75172 0.28332 1.00000
  As1 As 0.58085 0.13009 0.89952 1.00000
  As2 As 0.10141 0.15712 0.41327 1.00000
  As3 As 0.56219 0.30608 0.55759 1.00000
  As4 As 0.86156 0.64408 0.98413 1.00000
  As5 As 0.13844 0.35592 0.01587 1.00000
  As6 As 0.43781 0.69392 0.44241 1.00000
  As7 As 0.89859 0.84288 0.58673 1.00000
  As8 As 0.41915 0.86991 0.10048 1.00000
  H1 H 0.05044 0.04180 0.79240 1.00000
  H2 H 0.40820 0.10451 0.71774 1.00000
  H3 H 0.34121 0.09584 0.49933 1.00000
  H4 H 0.30821 0.56876 0.03270 1.00000
  H5 H 0.83901 0.49515 0.42028 1.00000
  H6 H 0.92835 0.43979 0.27071 1.00000
  H7 H 0.07165 0.56021 0.72929 1.00000
  H8 H 0.16099 0.50485 0.57972 1.00000
  H9 H 0.69179 0.43124 0.96730 1.00000
  H10 H 0.65879 0.90416 0.50067 1.00000
  H11 H 0.59180 0.89549 0.28226 1.00000
  H12 H 0.94956 0.95820 0.20760 1.00000
  O1 O 0.67045 0.97840 0.88014 1.00000
  O2 O 0.40249 0.05445 0.78911 1.00000
  O3 O 0.68240 0.25846 0.83711 1.00000
  O4 O 0.19062 0.00071 0.39365 1.00000
  O5 O 0.94059 0.07637 0.27913 1.00000
  O6 O 0.00735 0.22004 0.86762 1.00000
  O7 O 0.42261 0.16847 0.58865 1.00000
  O8 O 0.73980 0.25729 0.55509 1.00000
  O9 O 0.27941 0.45274 0.94281 1.00000
  O10 O 0.93957 0.49482 0.83928 1.00000
  O11 O 0.04791 0.25470 0.59457 1.00000
  O12 O 0.53856 0.27673 0.37453 1.00000
  O13 O 0.54017 0.48957 0.70237 1.00000
  O14 O 0.22385 0.30375 0.39116 1.00000
  O15 O 0.83536 0.40759 0.31451 1.00000
  O16 O 0.55580 0.25256 0.08707 1.00000
  O17 O 0.21702 0.24215 0.07630 1.00000
  O18 O 0.78298 0.75785 0.92370 1.00000
  O19 O 0.44420 0.74744 0.91293 1.00000
  O20 O 0.16464 0.59241 0.68549 1.00000
  O21 O 0.77615 0.69625 0.60884 1.00000
  O22 O 0.45983 0.51043 0.29762 1.00000
  O23 O 0.46144 0.72327 0.62547 1.00000
  O24 O 0.95209 0.74530 0.40543 1.00000
  O25 O 0.06043 0.50518 0.16072 1.00000
  O26 O 0.72059 0.54726 0.05719 1.00000
  O27 O 0.26020 0.74271 0.44491 1.00000
  O28 O 0.57739 0.83153 0.41135 1.00000
  O29 O 0.99265 0.77996 0.13238 1.00000
  O30 O 0.05941 0.92363 0.72087 1.00000
  O31 O 0.80938 0.99929 0.60635 1.00000
  O32 O 0.31760 0.74154 0.16289 1.00000
  O33 O 0.59751 0.94555 0.21089 1.00000
  O34 O 0.32955 0.02160 0.11986 1.00000

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