Sc(Zn2Cu)3

Alexandria ALEX

Alex-ID: agm005999879 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sc(Zn2Cu)3

Alex-ID

agm005999879

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

299.73

Å³

晶胞参数 a

6.4356

晶胞参数 b

6.5018

晶胞参数 c

7.6002

α 角

109.52

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sc(Zn2Cu)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0530

eV/atom

形成能

-0.1193

eV/atom

校正后总能量

-55.3480

原始总能量

-55.3480

电子结构

间接带隙

0.0000

直接带隙

0.0508

费米能级态密度

8.9580

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_380_spg14

分解产物

Sc6Zn16Cu7 Sc(Zn2Cu)4 ScZnCu4

计算时间

2023-09-21 14:24:37

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: agm005999879).

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 agm005999879
data_agm005999879
_cell_length_a     6.43559
_cell_length_b     6.50179
_cell_length_c     7.60021
_cell_angle_alpha  109.52359
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.72998
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.18105 0.89362 0.63006 1.00000
  Zn2 Zn 0.02941 0.54036 0.67554 1.00000
  Zn3 Zn 0.32238 0.29695 0.76574 1.00000
  Zn4 Zn 0.67762 0.70305 0.23426 1.00000
  Zn5 Zn 0.97059 0.45964 0.32446 1.00000
  Zn6 Zn 0.81895 0.10638 0.36994 1.00000
  Zn7 Zn 0.31895 0.39362 0.13006 1.00000
  Zn8 Zn 0.47059 0.04036 0.17554 1.00000
  Zn9 Zn 0.17762 0.79695 0.26574 1.00000
  Zn10 Zn 0.82238 0.20305 0.73426 1.00000
  Zn11 Zn 0.52941 0.95964 0.82446 1.00000
  Zn12 Zn 0.68105 0.60638 0.86994 1.00000
  Cu1 Cu 0.81098 0.80391 0.57526 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.18902 0.19609 0.42474 1.00000
  Cu4 Cu 0.68902 0.30391 0.07526 1.00000
  Cu5 Cu 0.00000 0.50000 0.00000 1.00000
  Cu6 Cu 0.31098 0.69609 0.92474 1.00000

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