Fe3Pt(SO4)6

Alexandria ALEX

Alex-ID: agm021003940 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Fe3Pt(SO4)6

Alex-ID

agm021003940

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

456.11

Å³

晶胞参数 a

8.9796

晶胞参数 b

8.9796

晶胞参数 c

8.9796

α 角

55.30

β 角

55.30

γ 角

55.30

组成

元素组成（原子分数）

组成信息

化学式

Fe3Pt(SO4)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

0.0051

eV/atom

形成能

-1.8789

eV/atom

校正后总能量

-239.1215

原始总能量

-210.0868

电子结构

间接带隙

0.7083

直接带隙

0.7204

费米能级态密度

-0.1827

总磁矩

14.0000

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Fe2(SO4)3 Pt(SO4)2 Pt

计算时间

2024-12-11 12:20:05

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: agm021003940).

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 agm021003940
data_agm021003940
_cell_length_a     8.97964
_cell_length_b     8.97964
_cell_length_c     8.97964
_cell_angle_alpha  55.30344
_cell_angle_beta   55.30344
_cell_angle_gamma  55.30344
_cell_volume       456.11360
_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 0.35922 0.35922 0.35922 1.00000
  Fe2 Fe 0.64666 0.64666 0.64666 1.00000
  Fe3 Fe 0.84774 0.84774 0.84774 1.00000
  Pt1 Pt 0.15404 0.15404 0.15404 1.00000
  S1 S 0.03878 0.76295 0.45250 1.00000
  S2 S 0.53799 0.95755 0.25353 1.00000
  S3 S 0.25353 0.53799 0.95755 1.00000
  S4 S 0.76295 0.45250 0.03878 1.00000
  S5 S 0.45250 0.03878 0.76295 1.00000
  S6 S 0.95755 0.25353 0.53799 1.00000
  O1 O 0.28461 0.51688 0.11135 1.00000
  O2 O 0.11135 0.28461 0.51688 1.00000
  O3 O 0.99301 0.97805 0.32361 1.00000
  O4 O 0.02185 0.73027 0.64253 1.00000
  O5 O 0.33978 0.96398 0.30195 1.00000
  O6 O 0.05067 0.66572 0.97056 1.00000
  O7 O 0.51688 0.11135 0.28461 1.00000
  O8 O 0.23239 0.64335 0.36012 1.00000
  O9 O 0.66572 0.97056 0.05067 1.00000
  O10 O 0.39037 0.61515 0.76322 1.00000
  O11 O 0.61515 0.76322 0.39037 1.00000
  O12 O 0.30195 0.33978 0.96398 1.00000
  O13 O 0.73027 0.64253 0.02185 1.00000
  O14 O 0.36012 0.23239 0.64335 1.00000
  O15 O 0.64335 0.36012 0.23239 1.00000
  O16 O 0.32361 0.99301 0.97805 1.00000
  O17 O 0.76322 0.39037 0.61515 1.00000
  O18 O 0.48090 0.88446 0.72072 1.00000
  O19 O 0.97805 0.32361 0.99301 1.00000
  O20 O 0.64253 0.02185 0.73027 1.00000
  O21 O 0.96398 0.30195 0.33978 1.00000
  O22 O 0.97056 0.05067 0.66572 1.00000
  O23 O 0.88446 0.72072 0.48090 1.00000
  O24 O 0.72072 0.48090 0.88446 1.00000

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