Ba2FeH10IO8

Alexandria ALEX

Alex-ID: agm006323720 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2FeH10IO8

Alex-ID

agm006323720

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

314.33

Å³

晶胞参数 a

6.3085

晶胞参数 b

6.4302

晶胞参数 c

9.6492

α 角

71.10

β 角

69.81

γ 角

60.62

组成

元素组成（原子分数）

组成信息

化学式

Ba2FeH10IO8

2.00 · 9.1%

1.00 · 4.5%

10.00 · 45.5%

1.00 · 4.5%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0158

eV/atom

形成能

-1.7193

eV/atom

校正后总能量

-123.7463

原始总能量

-115.3950

电子结构

间接带隙

3.0818

直接带隙

3.0878

费米能级态密度

0.0000

总磁矩

4.9718

μB

其他信息

原型 ID

ABC2D8E10_16_spg2

分解产物

BaH8O5 FeHO2 BaHIO

计算时间

2024-04-22 00:43:59.075869

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: agm006323720).

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 agm006323720
data_agm006323720
_cell_length_a     6.30846
_cell_length_b     6.43016
_cell_length_c     9.64916
_cell_angle_alpha  71.09802
_cell_angle_beta   69.80802
_cell_angle_gamma  60.61706
_cell_volume       314.32879
_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
  Ba1 Ba 0.29663 0.30654 0.09077 1.00000
  Ba2 Ba 0.70337 0.69346 0.90923 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24399 0.79231 0.22144 1.00000
  H2 H 0.73415 0.24948 0.22467 1.00000
  H3 H 0.77140 0.75024 0.22261 1.00000
  H4 H 0.75601 0.20769 0.77856 1.00000
  H5 H 0.26585 0.75052 0.77533 1.00000
  H6 H 0.22860 0.24976 0.77739 1.00000
  H7 H 0.25476 0.29180 0.45635 1.00000
  H8 H 0.00192 0.29358 0.45843 1.00000
  H9 H 0.74524 0.70820 0.54365 1.00000
  H10 H 0.99808 0.70642 0.54157 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  O1 O 0.26152 0.88895 0.12046 1.00000
  O2 O 0.72999 0.26493 0.12163 1.00000
  O3 O 0.87930 0.73649 0.12229 1.00000
  O4 O 0.73848 0.11105 0.87954 1.00000
  O5 O 0.27001 0.73507 0.87837 1.00000
  O6 O 0.12070 0.26351 0.87771 1.00000
  O7 O 0.17839 0.24435 0.40579 1.00000
  O8 O 0.82161 0.75565 0.59421 1.00000

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