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Ca3Zn8Au3

Alexandria ALEX

Alex-ID: agm005683663 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ca3Zn8Au3
Alex-ID
agm005683663
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
272.42
ų
晶胞参数 a
4.3511
Å
晶胞参数 b
8.4145
Å
晶胞参数 c
8.4145
Å
α 角
68.60
°
β 角
75.02
°
γ 角
75.02
°

组成

元素组成（原子分数）
组成信息
化学式
Ca3Zn8Au3
Ca
3.00 · 21.4%
Zn
8.00 · 57.1%
Au
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0475
eV/atom
形成能
-0.3788
eV/atom
校正后总能量
-31.3668
eV
原始总能量
-31.3668
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
6.9994
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Ca(Zn2Au)2 CaZn11 CaZnAu

计算时间

2023-06-29 09:26:57.693291

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: agm005683663).

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 agm005683663
data_agm005683663
_cell_length_a     4.35108
_cell_length_b     8.41453
_cell_length_c     8.41453
_cell_angle_alpha  68.59980
_cell_angle_beta   75.01623
_cell_angle_gamma  75.01624
_cell_volume       272.42475
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.82179 0.17821 0.17821 1.00000
  Ca3 Ca 0.17821 0.82179 0.82179 1.00000
  Zn1 Zn 0.62892 0.09609 0.64607 1.00000
  Zn2 Zn 0.37108 0.90391 0.35393 1.00000
  Zn3 Zn 0.62892 0.64607 0.09609 1.00000
  Zn4 Zn 0.37108 0.35393 0.90391 1.00000
  Zn5 Zn 0.81875 0.81844 0.54405 1.00000
  Zn6 Zn 0.18125 0.18156 0.45595 1.00000
  Zn7 Zn 0.81875 0.54405 0.81844 1.00000
  Zn8 Zn 0.18125 0.45595 0.18156 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 1.00000 0.76252 0.23748 1.00000
  Au3 Au 0.00000 0.23748 0.76252 1.00000
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