ZnCu4Ni(GeSe4)2

Alexandria ALEX

Alex-ID: agm010326366 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

ZnCu4Ni(GeSe4)2

Alex-ID

agm010326366

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

352.13

Å³

晶胞参数 a

6.8603

晶胞参数 b

6.8603

晶胞参数 c

11.2105

α 角

65.86

β 角

65.86

γ 角

48.30

组成

元素组成（原子分数）

组成信息

化学式

ZnCu4Ni(GeSe4)2

1.00 · 6.3%

4.00 · 25.0%

1.00 · 6.3%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0320

eV/atom

形成能

-0.2730

eV/atom

校正后总能量

-65.2301

原始总能量

-65.2301

电子结构

间接带隙

0.0000

直接带隙

0.0051

费米能级态密度

8.8779

总磁矩

0.4881

μB

其他信息

原型 ID

ABC2D4E8_12_spg5

分解产物

NiGeSe GeSe2 Cu3GeSe4 Ni3Se4 ZnSe

计算时间

2024-05-10 06:28:49.540033

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: agm010326366).

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

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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 agm010326366
data_agm010326366
_cell_length_a     6.86033
_cell_length_b     6.86033
_cell_length_c     11.21051
_cell_angle_alpha  65.85707
_cell_angle_beta   65.85707
_cell_angle_gamma  48.29816
_cell_volume       352.13369
_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 0.99901 0.00099 0.00000 1.00000
  Cu1 Cu 0.25632 0.24828 0.62105 1.00000
  Cu2 Cu 0.24259 0.25257 0.12951 1.00000
  Cu3 Cu 0.75172 0.74368 0.37895 1.00000
  Cu4 Cu 0.74743 0.75741 0.87049 1.00000
  Ni1 Ni 0.00328 0.99672 0.50000 1.00000
  Ge1 Ge 0.49912 0.49945 0.74546 1.00000
  Ge2 Ge 0.50055 0.50088 0.25454 1.00000
  Se1 Se 0.87840 0.38316 0.80576 1.00000
  Se2 Se 0.88489 0.36374 0.32128 1.00000
  Se3 Se 0.36389 0.88601 0.55703 1.00000
  Se4 Se 0.38452 0.87881 0.06061 1.00000
  Se5 Se 0.11399 0.63611 0.44297 1.00000
  Se6 Se 0.12119 0.61548 0.93939 1.00000
  Se7 Se 0.61684 0.12160 0.19424 1.00000
  Se8 Se 0.63626 0.11511 0.67872 1.00000

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