Fe3Rh(SeO4)6

Alexandria ALEX

Alex-ID: agm021028525 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Fe3Rh(SeO4)6

Alex-ID

agm021028525

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

503.61

Å³

晶胞参数 a

9.2708

晶胞参数 b

9.2708

晶胞参数 c

9.2708

α 角

55.43

β 角

55.43

γ 角

55.43

组成

元素组成（原子分数）

组成信息

化学式

Fe3Rh(SeO4)6

3.00 · 8.8%

1.00 · 2.9%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0029

eV/atom

形成能

-1.2535

eV/atom

校正后总能量

-215.2989

原始总能量

-190.2449

电子结构

间接带隙

1.1705

直接带隙

1.1984

费米能级态密度

-0.0165

总磁矩

15.0699

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Se2O5 Fe2(SeO4)3 RhO5 RhO2

计算时间

2024-12-31 19:36:30

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: agm021028525).

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 agm021028525
data_agm021028525
_cell_length_a     9.27079
_cell_length_b     9.27079
_cell_length_c     9.27079
_cell_angle_alpha  55.42942
_cell_angle_beta   55.42942
_cell_angle_gamma  55.42942
_cell_volume       503.61410
_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 0.35819 0.35819 0.35819 1.00000
  Fe2 Fe 0.64517 0.64517 0.64517 1.00000
  Fe3 Fe 0.84959 0.84959 0.84959 1.00000
  Rh1 Rh 0.15192 0.15192 0.15192 1.00000
  Se1 Se 0.04088 0.75411 0.45993 1.00000
  Se2 Se 0.53360 0.96306 0.25156 1.00000
  Se3 Se 0.25156 0.53360 0.96306 1.00000
  Se4 Se 0.75411 0.45993 0.04088 1.00000
  Se5 Se 0.45993 0.04088 0.75411 1.00000
  Se6 Se 0.96306 0.25156 0.53360 1.00000
  O1 O 0.29291 0.51727 0.12615 1.00000
  O2 O 0.12615 0.29291 0.51727 1.00000
  O3 O 0.99386 0.98333 0.31761 1.00000
  O4 O 0.02270 0.70884 0.67163 1.00000
  O5 O 0.31846 0.97373 0.30548 1.00000
  O6 O 0.02750 0.67578 0.99187 1.00000
  O7 O 0.51727 0.12615 0.29291 1.00000
  O8 O 0.25649 0.61559 0.36663 1.00000
  O9 O 0.67578 0.99187 0.02750 1.00000
  O10 O 0.39339 0.62398 0.74974 1.00000
  O11 O 0.62398 0.74974 0.39339 1.00000
  O12 O 0.30548 0.31846 0.97373 1.00000
  O13 O 0.70884 0.67163 0.02270 1.00000
  O14 O 0.36663 0.25649 0.61559 1.00000
  O15 O 0.61559 0.36663 0.25649 1.00000
  O16 O 0.31761 0.99386 0.98333 1.00000
  O17 O 0.74974 0.39339 0.62398 1.00000
  O18 O 0.48291 0.88078 0.70323 1.00000
  O19 O 0.98333 0.31761 0.99386 1.00000
  O20 O 0.67163 0.02270 0.70884 1.00000
  O21 O 0.97373 0.30548 0.31846 1.00000
  O22 O 0.99187 0.02750 0.67578 1.00000
  O23 O 0.88078 0.70323 0.48291 1.00000
  O24 O 0.70323 0.48291 0.88078 1.00000

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