Zn4FeCu10(GeS4)5

Alexandria ALEX

Alex-ID: agm011069771 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Zn4FeCu10(GeS4)5

Alex-ID

agm011069771

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

760.76

Å³

晶胞参数 a

9.9874

晶胞参数 b

9.9874

晶胞参数 c

15.1377

α 角

79.20

β 角

100.80

γ 角

149.09

组成

元素组成（原子分数）

组成信息

化学式

Zn4FeCu10(GeS4)5

4.00 · 10.0%

1.00 · 2.5%

10.00 · 25.0%

5.00 · 12.5%

20.00 · 50.0%

能量与稳定性

凸包上方能量

0.0171

eV/atom

形成能

-0.7384

eV/atom

校正后总能量

-190.3456

原始总能量

-177.0764

电子结构

间接带隙

0.2760

直接带隙

0.3002

费米能级态密度

0.9140

总磁矩

4.0255

μB

其他信息

原型 ID

AB4C5D10E20_2_spg5

分解产物

Cu5Ge2S7 ZnCu2GeS4 FeS GeS

计算时间

2025-04-01 21:11:42

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: agm011069771).

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 agm011069771
data_agm011069771
_cell_length_a     9.98738
_cell_length_b     9.98738
_cell_length_c     15.13768
_cell_angle_alpha  79.20120
_cell_angle_beta   100.79880
_cell_angle_gamma  149.09429
_cell_volume       760.75693
_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
  Zn1 Zn 0.80006 0.99961 0.60047 1.00000
  Zn2 Zn 0.20016 0.60097 0.19970 1.00000
  Zn3 Zn 0.60097 0.20016 0.80030 1.00000
  Zn4 Zn 0.99961 0.80006 0.39953 1.00000
  Fe1 Fe 0.40149 0.40149 0.00000 1.00000
  Cu1 Cu 0.59699 0.19949 0.04958 1.00000
  Cu2 Cu 0.40046 0.40165 0.24862 1.00000
  Cu3 Cu 0.19937 0.59984 0.45007 1.00000
  Cu4 Cu 0.99998 0.79963 0.64977 1.00000
  Cu5 Cu 0.80104 0.99737 0.85215 1.00000
  Cu6 Cu 0.99737 0.80104 0.14785 1.00000
  Cu7 Cu 0.79963 0.99998 0.35023 1.00000
  Cu8 Cu 0.59984 0.19937 0.54993 1.00000
  Cu9 Cu 0.40165 0.40046 0.75138 1.00000
  Cu10 Cu 0.19949 0.59699 0.95042 1.00000
  Ge1 Ge 0.59911 0.20016 0.29941 1.00000
  Ge2 Ge 0.39918 0.39918 0.50000 1.00000
  Ge3 Ge 0.20016 0.59911 0.70059 1.00000
  Ge4 Ge 0.00052 0.80038 0.90052 1.00000
  Ge5 Ge 0.80038 0.00052 0.09948 1.00000
  S1 S 0.85900 0.45731 0.67203 1.00000
  S2 S 0.25646 0.05671 0.27117 1.00000
  S3 S 0.65090 0.64892 0.87527 1.00000
  S4 S 0.05773 0.25706 0.47225 1.00000
  S5 S 0.45728 0.85795 0.07161 1.00000
  S6 S 0.43962 0.84424 0.57541 1.00000
  S7 S 0.84041 0.44703 0.17469 1.00000
  S8 S 0.24107 0.04515 0.77492 1.00000
  S9 S 0.63917 0.64487 0.37462 1.00000
  S10 S 0.05079 0.24988 0.97574 1.00000
  S11 S 0.84424 0.43962 0.42459 1.00000
  S12 S 0.24988 0.05079 0.02426 1.00000
  S13 S 0.64487 0.63917 0.62538 1.00000
  S14 S 0.04515 0.24107 0.22508 1.00000
  S15 S 0.44703 0.84041 0.82531 1.00000
  S16 S 0.45731 0.85900 0.32797 1.00000
  S17 S 0.85795 0.45728 0.92839 1.00000
  S18 S 0.25706 0.05773 0.52775 1.00000
  S19 S 0.64892 0.65090 0.12473 1.00000
  S20 S 0.05671 0.25646 0.72883 1.00000

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