FeH12SeO9

Alexandria ALEX

Alex-ID: agm006789656 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

FeH12SeO9

Alex-ID

agm006789656

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

214.15

Å³

晶胞参数 a

6.0294

晶胞参数 b

6.0294

晶胞参数 c

6.0294

α 角

96.80

β 角

96.80

γ 角

96.80

组成

元素组成（原子分数）

组成信息

化学式

FeH12SeO9

1.00 · 4.3%

12.00 · 52.2%

1.00 · 4.3%

9.00 · 39.1%

能量与稳定性

凸包上方能量

0.0558

eV/atom

形成能

-1.3542

eV/atom

校正后总能量

-126.6012

原始总能量

-117.5476

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.7588

总磁矩

4.0000

μB

其他信息

原型 ID

ABC9D12_0_spg146

分解产物

H2O FeSeO3

计算时间

2024-05-09 17:34:39.838305

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: agm006789656).

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 agm006789656
data_agm006789656
_cell_length_a     6.02939
_cell_length_b     6.02939
_cell_length_c     6.02939
_cell_angle_alpha  96.80395
_cell_angle_beta   96.80395
_cell_angle_gamma  96.80395
_cell_volume       214.15301
_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 0.99133 0.99133 0.99133 1.00000
  H1 H 0.80233 0.17435 0.37428 1.00000
  H2 H 0.37428 0.80233 0.17435 1.00000
  H3 H 0.17435 0.37428 0.80233 1.00000
  H4 H 0.06442 0.26709 0.41047 1.00000
  H5 H 0.41047 0.06442 0.26709 1.00000
  H6 H 0.26709 0.41047 0.06442 1.00000
  H7 H 0.12283 0.72644 0.61832 1.00000
  H8 H 0.61832 0.12283 0.72644 1.00000
  H9 H 0.72644 0.61832 0.12283 1.00000
  H10 H 0.02051 0.94379 0.53108 1.00000
  H11 H 0.53108 0.02051 0.94379 1.00000
  H12 H 0.94379 0.53108 0.02051 1.00000
  Se1 Se 0.51001 0.51001 0.51001 1.00000
  O1 O 0.95179 0.13215 0.33805 1.00000
  O2 O 0.33805 0.95179 0.13215 1.00000
  O3 O 0.13215 0.33805 0.95179 1.00000
  O4 O 0.05704 0.86629 0.66466 1.00000
  O5 O 0.66466 0.05704 0.86629 1.00000
  O6 O 0.86629 0.66466 0.05704 1.00000
  O7 O 0.23216 0.47737 0.56366 1.00000
  O8 O 0.56366 0.23216 0.47737 1.00000
  O9 O 0.47737 0.56366 0.23216 1.00000

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