Rb2FeH4(I2O7)2

Alexandria ALEX

Alex-ID: agm006301484 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb2FeH4(I2O7)2

Alex-ID

agm006301484

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

399.27

Å³

晶胞参数 a

8.2083

晶胞参数 b

8.2402

晶胞参数 c

8.2673

α 角

90.87

β 角

119.02

γ 角

119.83

组成

元素组成（原子分数）

组成信息

化学式

Rb2FeH4(I2O7)2

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

14.00 · 56.0%

能量与稳定性

凸包上方能量

0.0056

eV/atom

形成能

-1.2616

eV/atom

校正后总能量

-130.5134

原始总能量

-117.9483

电子结构

间接带隙

2.5699

直接带隙

2.6134

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C4D4E14_2_spg5

分解产物

Rb2I4O11 FeHO2 RbIO3 H2O I

计算时间

2025-01-26 03:03:59

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: agm006301484).

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 agm006301484
data_agm006301484
_cell_length_a     8.20830
_cell_length_b     8.24022
_cell_length_c     8.26729
_cell_angle_alpha  90.86525
_cell_angle_beta   119.01627
_cell_angle_gamma  119.82556
_cell_volume       399.27375
_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
  Rb1 Rb 0.33793 0.33510 0.99754 1.00000
  Rb2 Rb 0.87344 0.86876 0.00374 1.00000
  Fe1 Fe 0.92135 0.42185 0.49993 1.00000
  H1 H 0.52913 0.14628 0.47729 1.00000
  H2 H 0.67260 0.04703 0.52234 1.00000
  H3 H 0.31244 0.80274 0.61661 1.00000
  H4 H 0.16074 0.70480 0.37290 1.00000
  I1 I 0.85804 0.36253 0.02699 1.00000
  I2 I 0.34002 0.82632 0.97488 1.00000
  I3 I 0.84234 0.80663 0.47940 1.00000
  I4 I 0.33879 0.36692 0.52373 1.00000
  O1 O 0.16055 0.70278 0.49353 1.00000
  O2 O 0.66823 0.16377 0.49857 1.00000
  O3 O 0.65940 0.75867 0.21565 1.00000
  O4 O 0.55352 0.44383 0.78709 1.00000
  O5 O 0.05487 0.28944 0.13456 1.00000
  O6 O 0.16000 0.91640 0.86849 1.00000
  O7 O 0.06541 0.63413 0.13236 1.00000
  O8 O 0.50789 0.92726 0.87029 1.00000
  O9 O 0.75061 0.32588 0.18388 1.00000
  O10 O 0.14371 0.56307 0.81600 1.00000
  O11 O 0.70571 0.85940 0.57223 1.00000
  O12 O 0.29348 0.13656 0.42855 1.00000
  O13 O 0.72512 0.54513 0.47035 1.00000
  O14 O 0.08651 0.26654 0.53310 1.00000

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