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Al4Zn6Ag

Alexandria ALEX

Alex-ID: agm006083151 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Al4Zn6Ag
Alex-ID
agm006083151
元素数
3
位点数
22
空间群
Cmcm (#63)
晶系
orthorhombic
体积
370.87
ų
晶胞参数 a
4.4810
Å
晶胞参数 b
4.9217
Å
晶胞参数 c
18.8869
Å
α 角
90.00
°
β 角
90.00
°
γ 角
117.08
°

组成

元素组成（原子分数）
组成信息
化学式
Al4Zn6Ag
Al
8.00 · 36.4%
Zn
12.00 · 54.5%
Ag
2.00 · 9.1%

能量与稳定性

凸包上方能量
0.1265
eV/atom
形成能
0.0828
eV/atom
校正后总能量
-49.1829
eV
原始总能量
-49.1829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
3.9556
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_269_spg63

分解产物

AlAg2 Al3Zn4 Zn7Ag6

计算时间

2023-10-02 11:46:49

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: agm006083151).

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 agm006083151
data_agm006083151
_cell_length_a     4.48099
_cell_length_b     4.92170
_cell_length_c     18.88690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.07957
_cell_volume       370.87123
_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
  Al1 Al 0.84077 0.68154 0.51869 1.00000
  Al2 Al 0.38076 0.76153 0.12508 1.00000
  Al3 Al 0.15923 0.31846 0.48131 1.00000
  Al4 Al 0.61924 0.23847 0.87492 1.00000
  Al5 Al 0.84077 0.68154 0.98131 1.00000
  Al6 Al 0.15923 0.31846 0.01869 1.00000
  Al7 Al 0.61924 0.23847 0.62508 1.00000
  Al8 Al 0.38076 0.76153 0.37492 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.02454 0.04908 0.33964 1.00000
  Zn4 Zn 0.97546 0.95092 0.66036 1.00000
  Zn5 Zn 0.97546 0.95092 0.83964 1.00000
  Zn6 Zn 0.02454 0.04908 0.16036 1.00000
  Zn7 Zn 0.70701 0.41401 0.38062 1.00000
  Zn8 Zn 0.29299 0.58599 0.61938 1.00000
  Zn9 Zn 0.29299 0.58599 0.88062 1.00000
  Zn10 Zn 0.70701 0.41401 0.11938 1.00000
  Zn11 Zn 0.24566 0.49132 0.25000 1.00000
  Zn12 Zn 0.75434 0.50868 0.75000 1.00000
  Ag1 Ag 0.54973 0.09945 0.25000 1.00000
  Ag2 Ag 0.45027 0.90055 0.75000 1.00000
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