RbFeH4(OF2)2

Alexandria ALEX

Alex-ID: agm078560136 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

RbFeH4(OF2)2

Alex-ID

agm078560136

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

319.19

Å³

晶胞参数 a

6.8663

晶胞参数 b

6.8663

晶胞参数 c

9.9035

α 角

80.98

β 角

99.02

γ 角

136.08

组成

元素组成（原子分数）

组成信息

化学式

RbFeH4(OF2)2

2.00 · 8.3%

8.00 · 33.3%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0327

eV/atom

形成能

-2.1338

eV/atom

校正后总能量

-127.1859

原始总能量

-118.9107

电子结构

间接带隙

3.5268

直接带隙

3.5536

费米能级态密度

0.0000

总磁矩

9.9991

μB

其他信息

原型 ID

ABC2D4E4_31_spg15

分解产物

RbFeH4(OF2)2

计算时间

2025-01-09 15:07:36

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: agm078560136).

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 agm078560136
data_agm078560136
_cell_length_a     6.86629
_cell_length_b     6.86629
_cell_length_c     9.90354
_cell_angle_alpha  80.97510
_cell_angle_beta   99.02490
_cell_angle_gamma  136.08410
_cell_volume       319.18530
_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 0.06123 0.06123 0.75000 1.00000
  Rb2 Rb 0.93877 0.93877 0.25000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  H1 H 0.33150 0.76689 0.28508 1.00000
  H2 H 0.66850 0.23311 0.71492 1.00000
  H3 H 0.76689 0.33150 0.21492 1.00000
  H4 H 0.23311 0.66850 0.78508 1.00000
  H5 H 0.44483 0.01943 0.37046 1.00000
  H6 H 0.55517 0.98057 0.62954 1.00000
  H7 H 0.01943 0.44483 0.12954 1.00000
  H8 H 0.98057 0.55517 0.87046 1.00000
  O1 O 0.29421 0.81134 0.36297 1.00000
  O2 O 0.70579 0.18866 0.63703 1.00000
  O3 O 0.81134 0.29421 0.13703 1.00000
  O4 O 0.18866 0.70579 0.86297 1.00000
  F1 F 0.74812 0.99138 0.94903 1.00000
  F2 F 0.25188 0.00862 0.05097 1.00000
  F3 F 0.99138 0.74812 0.55097 1.00000
  F4 F 0.00862 0.25188 0.44903 1.00000
  F5 F 0.30538 0.63919 0.64941 1.00000
  F6 F 0.69462 0.36081 0.35059 1.00000
  F7 F 0.63919 0.30538 0.85059 1.00000
  F8 F 0.36081 0.69462 0.14941 1.00000

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