导航

HEAS Data Platform · 材料科学计算数据库

Ca2Zn12Ag5

Alexandria ALEX

Alex-ID: agm005678261 · 空间群: R-3m (#166)

基础信息

化学式
Ca2Zn12Ag5
Alex-ID
agm005678261
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
336.15
ų
晶胞参数 a
6.9922
Å
晶胞参数 b
6.9922
Å
晶胞参数 c
6.9922
Å
α 角
83.74
°
β 角
83.74
°
γ 角
83.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Zn12Ag5
Ca
2.00 · 10.5%
Zn
12.00 · 63.2%
Ag
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
-0.1417
eV/atom
校正后总能量
-36.2922
eV
原始总能量
-36.2922
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.6289
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_0_spg166

分解产物

Ca(ZnAg)6 CaZn11 CaZn3Ag2

计算时间

2023-06-23 02:08:37.680166

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: agm005678261).

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 agm005678261
data_agm005678261
_cell_length_a     6.99221
_cell_length_b     6.99221
_cell_length_c     6.99221
_cell_angle_alpha  83.73709
_cell_angle_beta   83.73709
_cell_angle_gamma  83.73708
_cell_volume       336.15003
_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 0.65847 0.65847 0.65847 1.00000
  Ca2 Ca 0.34153 0.34153 0.34153 1.00000
  Zn1 Zn 0.29962 0.70038 1.00000 1.00000
  Zn2 Zn 0.70038 0.00000 0.29962 1.00000
  Zn3 Zn 1.00000 0.29962 0.70038 1.00000
  Zn4 Zn 0.70038 0.29962 0.00000 1.00000
  Zn5 Zn 0.29962 1.00000 0.70038 1.00000
  Zn6 Zn 0.00000 0.70038 0.29962 1.00000
  Zn7 Zn 0.35250 0.35250 0.83525 1.00000
  Zn8 Zn 0.35250 0.83525 0.35250 1.00000
  Zn9 Zn 0.83525 0.35250 0.35250 1.00000
  Zn10 Zn 0.64750 0.16475 0.64750 1.00000
  Zn11 Zn 0.64750 0.64750 0.16475 1.00000
  Zn12 Zn 0.16475 0.64750 0.64750 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.89578 0.89578 0.89578 1.00000
  Ag5 Ag 0.10422 0.10422 0.10422 1.00000
获取直接链接