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Ca2Zn2Cu5Ag

Alexandria ALEX

Alex-ID: agm005138676 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ca2Zn2Cu5Ag
Alex-ID
agm005138676
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
342.04
ų
晶胞参数 a
3.7124
Å
晶胞参数 b
9.5987
Å
晶胞参数 c
9.5987
Å
α 角
90.00
°
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
Ca2Zn2Cu5Ag
Ca
4.00 · 20.0%
Zn
4.00 · 20.0%
Cu
10.00 · 50.0%
Ag
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1739
eV/atom
形成能
0.0056
eV/atom
校正后总能量
-60.3104
eV
原始总能量
-60.3104
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0504
eV
费米能级态密度
8.8804
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

CaZn2Cu3 Cu CaAg

计算时间

2023-03-28 09:33:07.579081

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: agm005138676).

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 agm005138676
data_agm005138676
_cell_length_a     3.71239
_cell_length_b     9.59869
_cell_length_c     9.59869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.04044
_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 0.68080 0.18080 1.00000
  Ca2 Ca 0.00000 0.31920 0.81920 1.00000
  Ca3 Ca 0.00000 0.18080 0.31920 1.00000
  Ca4 Ca 0.00000 0.81920 0.68080 1.00000
  Zn1 Zn 0.00000 0.11657 0.61657 1.00000
  Zn2 Zn 0.00000 0.88343 0.38343 1.00000
  Zn3 Zn 0.00000 0.61657 0.88343 1.00000
  Zn4 Zn 0.00000 0.38343 0.11657 1.00000
  Cu1 Cu 0.50000 0.20316 0.05451 1.00000
  Cu2 Cu 0.50000 0.79684 0.94549 1.00000
  Cu3 Cu 0.50000 0.05451 0.79684 1.00000
  Cu4 Cu 0.50000 0.70316 0.44549 1.00000
  Cu5 Cu 0.50000 0.94549 0.20316 1.00000
  Cu6 Cu 0.50000 0.29684 0.55451 1.00000
  Cu7 Cu 0.50000 0.55451 0.70316 1.00000
  Cu8 Cu 0.50000 0.44549 0.29684 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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