Fe7S8

Alexandria ALEX

Alex-ID: agm005278563 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Fe7S8

Alex-ID

agm005278563

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

387.45

Å³

晶胞参数 a

6.5253

晶胞参数 b

6.5253

晶胞参数 c

11.4920

α 角

68.14

β 角

68.14

γ 角

61.47

组成

元素组成（原子分数）

组成信息

化学式

Fe7S8

14.00 · 46.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.1350

eV/atom

形成能

-0.7320

eV/atom

校正后总能量

-206.4767

原始总能量

-195.8613

电子结构

间接带隙

0.0000

直接带隙

0.0184

费米能级态密度

21.0739

总磁矩

3.6300

μB

其他信息

原型 ID

A7B8_19_spg15

分解产物

FeS FeS2

计算时间

2023-05-15 08:37:34.677544

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: agm005278563).

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 agm005278563
data_agm005278563
_cell_length_a     6.52529
_cell_length_b     6.52529
_cell_length_c     11.49196
_cell_angle_alpha  68.13806
_cell_angle_beta   68.13806
_cell_angle_gamma  61.46555
_cell_volume       387.44991
_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 0.60463 0.21737 0.96975 1.00000
  Fe2 Fe 0.78263 0.39537 0.53025 1.00000
  Fe3 Fe 0.39537 0.78263 0.03025 1.00000
  Fe4 Fe 0.21737 0.60463 0.46975 1.00000
  Fe5 Fe 0.37812 0.17410 0.22971 1.00000
  Fe6 Fe 0.82590 0.62188 0.27029 1.00000
  Fe7 Fe 0.62188 0.82590 0.77029 1.00000
  Fe8 Fe 0.17410 0.37812 0.72971 1.00000
  Fe9 Fe 0.21004 0.00250 0.50052 1.00000
  Fe10 Fe 0.99750 0.78996 0.99948 1.00000
  Fe11 Fe 0.78996 0.99750 0.49948 1.00000
  Fe12 Fe 0.00250 0.21004 0.00052 1.00000
  Fe13 Fe 0.80060 0.19940 0.25000 1.00000
  Fe14 Fe 0.19940 0.80060 0.75000 1.00000
  S1 S 0.40566 0.12577 0.88203 1.00000
  S2 S 0.87423 0.59434 0.61797 1.00000
  S3 S 0.59434 0.87423 0.11797 1.00000
  S4 S 0.12577 0.40566 0.38203 1.00000
  S5 S 0.58429 0.39260 0.11016 1.00000
  S6 S 0.60740 0.41571 0.38984 1.00000
  S7 S 0.41571 0.60740 0.88984 1.00000
  S8 S 0.39260 0.58429 0.61016 1.00000
  S9 S 0.04970 0.86564 0.15400 1.00000
  S10 S 0.13436 0.95030 0.34600 1.00000
  S11 S 0.95030 0.13436 0.84600 1.00000
  S12 S 0.86564 0.04970 0.65400 1.00000
  S13 S 0.37752 0.07657 0.62897 1.00000
  S14 S 0.92343 0.62248 0.87103 1.00000
  S15 S 0.62248 0.92343 0.37103 1.00000
  S16 S 0.07657 0.37752 0.12897 1.00000

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