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ZnCu4Ge2S7

Alexandria ALEX

Alex-ID: agm020077778 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
ZnCu4Ge2S7
Alex-ID
agm020077778
元素数
4
位点数
14
空间群
C2 (#5)
晶系
monoclinic
体积
265.45
ų
晶胞参数 a
6.5206
Å
晶胞参数 b
6.5206
Å
晶胞参数 c
8.4280
Å
α 角
82.66
°
β 角
97.34
°
γ 角
131.57
°

组成

元素组成（原子分数）
组成信息
化学式
ZnCu4Ge2S7
Zn
1.00 · 7.1%
Cu
4.00 · 28.6%
Ge
2.00 · 14.3%
S
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0037
eV/atom
形成能
-0.7124
eV/atom
校正后总能量
-66.0188
eV
原始总能量
-61.3746
eV

电子结构

间接带隙
0.2380
eV
直接带隙
0.2380
eV
费米能级态密度
0.0909
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D7_13_spg5

分解产物

ZnCu2GeS4 Cu5Ge2S7 GeS

计算时间

2024-12-09 19:52:50

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: agm020077778).

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 agm020077778
data_agm020077778
_cell_length_a     6.52059
_cell_length_b     6.52059
_cell_length_c     8.42804
_cell_angle_alpha  82.65594
_cell_angle_beta   97.34406
_cell_angle_gamma  131.56970
_cell_volume       265.44885
_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 0.00107 0.00107 0.00000 1.00000
  Cu1 Cu 0.86884 0.15537 0.56506 1.00000
  Cu2 Cu 0.15537 0.86884 0.43494 1.00000
  Cu3 Cu 0.29763 0.72239 0.85563 1.00000
  Cu4 Cu 0.72239 0.29763 0.14437 1.00000
  Ge1 Ge 0.56811 0.41782 0.71712 1.00000
  Ge2 Ge 0.41782 0.56811 0.28288 1.00000
  S1 S 0.75257 0.75257 0.50000 1.00000
  S2 S 0.18627 0.33030 0.78030 1.00000
  S3 S 0.33030 0.18627 0.21970 1.00000
  S4 S 0.47928 0.04465 0.64480 1.00000
  S5 S 0.04465 0.47928 0.35520 1.00000
  S6 S 0.89653 0.60295 0.92363 1.00000
  S7 S 0.60295 0.89653 0.07637 1.00000
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