Ca(Zn2Cu)4

Alexandria ALEX

Alex-ID: agm003672001 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ca(Zn2Cu)4

Alex-ID

agm003672001

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

195.78

Å³

晶胞参数 a

4.9798

晶胞参数 b

6.7464

晶胞参数 c

6.7464

α 角

82.17

β 角

68.34

γ 角

68.34

组成

元素组成（原子分数）

组成信息

化学式

Ca(Zn2Cu)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0120

eV/atom

形成能

-0.1372

eV/atom

校正后总能量

-30.6518

原始总能量

-30.6518

电子结构

间接带隙

0.0000

直接带隙

0.0056

费米能级态密度

6.3810

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

CaZn3Cu2 CaZn9Cu2 Cu

计算时间

2022-04-20 20:55:38.742586

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: agm003672001).

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 agm003672001
data_agm003672001
_cell_length_a     4.97981
_cell_length_b     6.74643
_cell_length_c     6.74643
_cell_angle_alpha  82.17126
_cell_angle_beta   68.34173
_cell_angle_gamma  68.34173
_cell_volume       195.77999
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.34913 0.65087 1.00000
  Zn2 Zn 0.00000 0.65087 0.34913 1.00000
  Zn3 Zn 0.34913 0.65087 0.65087 1.00000
  Zn4 Zn 0.65087 0.34913 0.34913 1.00000
  Zn5 Zn 0.50000 0.77722 0.22278 1.00000
  Zn6 Zn 0.50000 0.22278 0.77722 1.00000
  Zn7 Zn 0.27722 0.22278 0.22278 1.00000
  Zn8 Zn 0.72278 0.77722 0.77722 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000

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