Fe3Co2Ni10(SnS4)5

Alexandria ALEX

Alex-ID: agm010587366 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Fe3Co2Ni10(SnS4)5

Alex-ID

agm010587366

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

742.82

Å³

晶胞参数 a

6.3682

晶胞参数 b

6.3682

晶胞参数 c

23.8935

α 角

92.47

β 角

92.47

γ 角

50.13

组成

元素组成（原子分数）

组成信息

化学式

Fe3Co2Ni10(SnS4)5

3.00 · 7.5%

2.00 · 5.0%

10.00 · 25.0%

5.00 · 12.5%

20.00 · 50.0%

能量与稳定性

凸包上方能量

0.1258

eV/atom

形成能

-0.6428

eV/atom

校正后总能量

-225.7483

原始总能量

-212.4791

电子结构

间接带隙

0.0000

直接带隙

0.0136

费米能级态密度

30.6256

总磁矩

-8.1237

μB

其他信息

原型 ID

A2B3C5D10E20_2_spg5

分解产物

FeNi3S4 Ni3S2 Co9S8 Co2NiS4 SnS

计算时间

2024-06-28 05:58:01.746627

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: agm010587366).

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 agm010587366
data_agm010587366
_cell_length_a     6.36824
_cell_length_b     6.36824
_cell_length_c     23.89350
_cell_angle_alpha  92.46564
_cell_angle_beta   92.46564
_cell_angle_gamma  50.12626
_cell_volume       742.81889
_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 0.60030 0.99942 0.20149 1.00000
  Fe2 Fe 0.80176 0.19824 0.00000 1.00000
  Fe3 Fe 0.00058 0.39970 0.79851 1.00000
  Co1 Co 0.19898 0.60253 0.59890 1.00000
  Co2 Co 0.39747 0.80102 0.40110 1.00000
  Ni1 Ni 0.90149 0.29992 0.15119 1.00000
  Ni2 Ni 0.30256 0.69954 0.74841 1.00000
  Ni3 Ni 0.10135 0.50020 0.94978 1.00000
  Ni4 Ni 0.69812 0.10222 0.35180 1.00000
  Ni5 Ni 0.49994 0.90091 0.54976 1.00000
  Ni6 Ni 0.30046 0.69744 0.25159 1.00000
  Ni7 Ni 0.70008 0.09851 0.84881 1.00000
  Ni8 Ni 0.49980 0.89865 0.05022 1.00000
  Ni9 Ni 0.09909 0.50006 0.45024 1.00000
  Ni10 Ni 0.89778 0.30188 0.64820 1.00000
  Sn1 Sn 0.99712 0.39924 0.30213 1.00000
  Sn2 Sn 0.40246 0.79879 0.89930 1.00000
  Sn3 Sn 0.20121 0.59754 0.10070 1.00000
  Sn4 Sn 0.79664 0.20336 0.50000 1.00000
  Sn5 Sn 0.60076 0.00288 0.69787 1.00000
  S1 S 0.54516 0.51403 0.33008 1.00000
  S2 S 0.74775 0.71206 0.12855 1.00000
  S3 S 0.94981 0.91148 0.92693 1.00000
  S4 S 0.15130 0.11076 0.72579 1.00000
  S5 S 0.34791 0.31307 0.52826 1.00000
  S6 S 0.22255 0.06169 0.21732 1.00000
  S7 S 0.42438 0.26012 0.01535 1.00000
  S8 S 0.62393 0.46030 0.81403 1.00000
  S9 S 0.82770 0.66072 0.61421 1.00000
  S10 S 0.02565 0.86140 0.41655 1.00000
  S11 S 0.53970 0.37607 0.18597 1.00000
  S12 S 0.73988 0.57562 0.98465 1.00000
  S13 S 0.93831 0.77745 0.78268 1.00000
  S14 S 0.13860 0.97435 0.58345 1.00000
  S15 S 0.33928 0.17230 0.38579 1.00000
  S16 S 0.08852 0.05019 0.07307 1.00000
  S17 S 0.28794 0.25225 0.87145 1.00000
  S18 S 0.48597 0.45484 0.66992 1.00000
  S19 S 0.68693 0.65209 0.47174 1.00000
  S20 S 0.88924 0.84870 0.27421 1.00000

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