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Fe3S2O15

Alexandria ALEX

Alex-ID: agm005273448 · 空间群: R3m (#160)

基础信息

化学式
Fe3S2O15
Alex-ID
agm005273448
元素数
3
位点数
20
空间群
R3m (#160)
晶系
trigonal
体积
270.21
ų
晶胞参数 a
7.3981
Å
晶胞参数 b
7.3981
Å
晶胞参数 c
7.3981
Å
α 角
57.55
°
β 角
57.55
°
γ 角
57.55
°

组成

元素组成(原子分数)
组成信息
化学式
Fe3S2O15
Fe
3.00 · 15.0%
S
2.00 · 10.0%
O
15.00 · 75.0%

能量与稳定性

凸包上方能量
0.4541
eV/atom
形成能
-1.1508
eV/atom
校正后总能量
-131.0318
eV
原始总能量
-110.9715
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.4558
总磁矩
15.9830
μB

其他信息

原型 ID

A2B3C15_10_spg160

分解产物

Fe2(SO4)3 Fe2O3 SO12

计算时间

2023-05-08 08:58:48.320057

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: agm005273448).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005273448
data_agm005273448
_cell_length_a     7.39809
_cell_length_b     7.39809
_cell_length_c     7.39809
_cell_angle_alpha  57.55367
_cell_angle_beta   57.55367
_cell_angle_gamma  57.55367
_cell_volume       270.20949
_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 0.51068 0.00177 0.00177 1.00000
  Fe2 Fe 0.00177 0.00177 0.51068 1.00000
  Fe3 Fe 0.00177 0.51068 0.00177 1.00000
  S1 S 0.70413 0.70413 0.70413 1.00000
  S2 S 0.30340 0.30340 0.30340 1.00000
  O1 O 0.62543 0.62543 0.62543 1.00000
  O2 O 0.38197 0.38197 0.38197 1.00000
  O3 O 0.50192 0.84601 0.84601 1.00000
  O4 O 0.84601 0.84601 0.50192 1.00000
  O5 O 0.84601 0.50192 0.84601 1.00000
  O6 O 0.50568 0.16144 0.16144 1.00000
  O7 O 0.16144 0.16144 0.50568 1.00000
  O8 O 0.16144 0.50568 0.16144 1.00000
  O9 O 0.11934 0.73129 0.73129 1.00000
  O10 O 0.73129 0.73129 0.11934 1.00000
  O11 O 0.73129 0.11934 0.73129 1.00000
  O12 O 0.91966 0.25253 0.25253 1.00000
  O13 O 0.25253 0.25253 0.91966 1.00000
  O14 O 0.25253 0.91966 0.25253 1.00000
  O15 O 0.94180 0.94180 0.94180 1.00000
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