导航

HEAS Data Platform · 材料科学计算数据库

Zn7Cd3Au4

Alexandria ALEX

Alex-ID: agm005697659 · 空间群: C2/m (#12)

基础信息

化学式
Zn7Cd3Au4
Alex-ID
agm005697659
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
247.31
ų
晶胞参数 a
4.3457
Å
晶胞参数 b
7.3865
Å
晶胞参数 c
8.3491
Å
α 角
85.53
°
β 角
74.92
°
γ 角
72.89
°

组成

元素组成(原子分数)
组成信息
化学式
Zn7Cd3Au4
Zn
7.00 · 50.0%
Cd
3.00 · 21.4%
Au
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0399
eV/atom
形成能
-0.1228
eV/atom
校正后总能量
-26.5466
eV
原始总能量
-26.5466
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1153
eV
费米能级态密度
3.6241
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_32_spg12

分解产物

Zn(Cd4Au3)2 Cd3Au Zn3Au

计算时间

2023-06-29 18:28:07.982495

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: agm005697659).

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 agm005697659
data_agm005697659
_cell_length_a     4.34565
_cell_length_b     7.38648
_cell_length_c     8.34908
_cell_angle_alpha  85.53072
_cell_angle_beta   74.91530
_cell_angle_gamma  72.89267
_cell_volume       247.31401
_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 0.33959 0.82626 0.49455 1.00000
  Zn2 Zn 0.44428 0.22108 0.89037 1.00000
  Zn3 Zn 0.81939 0.45054 0.91067 1.00000
  Zn4 Zn 0.66041 0.17374 0.50545 1.00000
  Zn5 Zn 0.18061 0.54946 0.08933 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.55572 0.77892 0.10963 1.00000
  Cd1 Cd 0.30014 0.15284 0.24688 1.00000
  Cd2 Cd 0.69986 0.84716 0.75312 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.65634 0.42788 0.25944 1.00000
  Au2 Au 0.34366 0.57212 0.74056 1.00000
  Au3 Au 0.91944 0.85826 0.30286 1.00000
  Au4 Au 0.08056 0.14174 0.69714 1.00000
获取直接链接