Li7Fe4RhO12

Alexandria ALEX

Alex-ID: agm021275907 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li7Fe4RhO12

Alex-ID

agm021275907

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

217.58

Å³

晶胞参数 a

5.1408

晶胞参数 b

5.8947

晶胞参数 c

7.7812

α 角

78.84

β 角

77.21

γ 角

72.80

组成

元素组成（原子分数）

组成信息

化学式

Li7Fe4RhO12

7.00 · 29.2%

4.00 · 16.7%

1.00 · 4.2%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1040

eV/atom

形成能

-1.8600

eV/atom

校正后总能量

-158.7378

原始总能量

-139.3783

电子结构

间接带隙

0.0000

直接带隙

0.0155

费米能级态密度

8.3415

总磁矩

11.9497

μB

其他信息

原型 ID

AB4C7D12_34_spg1

分解产物

Li5Fe2RhO8 LiFeO2

计算时间

2025-03-05 07:01:20

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: agm021275907).

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 agm021275907
data_agm021275907
_cell_length_a     5.14078
_cell_length_b     5.89465
_cell_length_c     7.78125
_cell_angle_alpha  78.84306
_cell_angle_beta   77.21162
_cell_angle_gamma  72.80424
_cell_volume       217.58285
_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
  Li1 Li 0.49550 0.17407 0.84466 1.00000
  Li2 Li 0.50418 0.00130 0.49582 1.00000
  Li3 Li 0.49846 0.82415 0.16169 1.00000
  Li4 Li 0.49472 0.65412 0.84725 1.00000
  Li5 Li 0.50254 0.50162 0.49612 1.00000
  Li6 Li 0.49392 0.34233 0.15897 1.00000
  Li7 Li 0.99805 0.49762 0.00614 1.00000
  Fe1 Fe 0.99862 0.99638 0.00387 1.00000
  Fe2 Fe 0.00099 0.17329 0.32692 1.00000
  Fe3 Fe 0.99989 0.66560 0.32825 1.00000
  Fe4 Fe 0.00104 0.33857 0.67327 1.00000
  Rh1 Rh 0.00094 0.83211 0.66819 1.00000
  O1 O 0.76593 0.31885 0.90895 1.00000
  O2 O 0.77975 0.16483 0.56749 1.00000
  O3 O 0.77620 0.99792 0.25441 1.00000
  O4 O 0.76490 0.83921 0.90976 1.00000
  O5 O 0.77503 0.66533 0.57294 1.00000
  O6 O 0.77585 0.48918 0.26314 1.00000
  O7 O 0.23939 0.00253 0.75148 1.00000
  O8 O 0.21842 0.84304 0.41279 1.00000
  O9 O 0.22773 0.67716 0.09391 1.00000
  O10 O 0.24360 0.50384 0.73874 1.00000
  O11 O 0.21792 0.33721 0.41249 1.00000
  O12 O 0.22641 0.15974 0.10273 1.00000

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