Fe4H14O13

Alexandria ALEX

Alex-ID: agm005286464 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Fe4H14O13

Alex-ID

agm005286464

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

231.12

Å³

晶胞参数 a

6.6987

晶胞参数 b

6.7026

晶胞参数 c

6.6874

α 角

108.78

β 角

110.11

γ 角

109.52

组成

元素组成（原子分数）

组成信息

化学式

Fe4H14O13

4.00 · 12.9%

14.00 · 45.2%

13.00 · 41.9%

能量与稳定性

凸包上方能量

0.0641

eV/atom

形成能

-1.4711

eV/atom

校正后总能量

-189.2671

原始总能量

-169.2053

电子结构

间接带隙

1.9573

直接带隙

1.9759

费米能级态密度

0.0000

总磁矩

20.0000

μB

其他信息

原型 ID

A4B13C14_8_spg1

分解产物

FeHO2 H2O

计算时间

2023-05-15 09:52:51.255213

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: agm005286464).

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 agm005286464
data_agm005286464
_cell_length_a     6.69873
_cell_length_b     6.70264
_cell_length_c     6.68743
_cell_angle_alpha  108.78251
_cell_angle_beta   110.10848
_cell_angle_gamma  109.52300
_cell_volume       231.11635
_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 0.49163 0.99853 0.99315 1.00000
  Fe2 Fe 0.98988 0.99735 0.48633 1.00000
  Fe3 Fe 0.48913 0.48866 0.48516 1.00000
  Fe4 Fe 0.98820 0.49432 0.98656 1.00000
  H1 H 0.17926 0.72927 0.53932 1.00000
  H2 H 0.80222 0.25708 0.44434 1.00000
  H3 H 0.94604 0.63555 0.67556 1.00000
  H4 H 0.04378 0.36318 0.31106 1.00000
  H5 H 0.44053 0.65932 0.10689 1.00000
  H6 H 0.68779 0.54558 0.23486 1.00000
  H7 H 0.54579 0.32330 0.86613 1.00000
  H8 H 0.23210 0.18736 0.03269 1.00000
  H9 H 0.11728 0.94436 0.16744 1.00000
  H10 H 0.75046 0.80831 0.93178 1.00000
  H11 H 0.87248 0.05342 0.80849 1.00000
  H12 H 0.53382 0.92618 0.59446 1.00000
  H13 H 0.42623 0.88616 0.32305 1.00000
  H14 H 0.39352 0.15187 0.55036 1.00000
  O1 O 0.17843 0.85537 0.66927 1.00000
  O2 O 0.81379 0.14270 0.31424 1.00000
  O3 O 0.81684 0.49939 0.66888 1.00000
  O4 O 0.17303 0.49706 0.31448 1.00000
  O5 O 0.31886 0.70588 0.03300 1.00000
  O6 O 0.32707 0.26890 0.59673 1.00000
  O7 O 0.67228 0.67295 0.34632 1.00000
  O8 O 0.67703 0.31686 0.98942 1.00000
  O9 O 0.35109 0.17477 0.16257 1.00000
  O10 O 0.98414 0.81536 0.16341 1.00000
  O11 O 0.62125 0.81226 0.80234 1.00000
  O12 O 0.00342 0.18083 0.81026 1.00000
  O13 O 0.51066 0.00875 0.49919 1.00000

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