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Zr2Al3Au

Alexandria ALEX

Alex-ID: agm005684902 · 空间群: R-3m (#166)

基础信息

化学式
Zr2Al3Au
Alex-ID
agm005684902
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
107.47
ų
晶胞参数 a
5.3686
Å
晶胞参数 b
5.3686
Å
晶胞参数 c
5.3058
Å
α 角
89.98
°
β 角
120.42
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2Al3Au
Zr
2.00 · 33.3%
Al
3.00 · 50.0%
Au
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-0.6117
eV/atom
校正后总能量
-35.2805
eV
原始总能量
-35.2805
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
4.6564
总磁矩
0.0009
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Zr2Al3Au

计算时间

2023-08-07 03:36:41.895053

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: agm005684902).

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 agm005684902
data_agm005684902
_cell_length_a     5.36864
_cell_length_b     5.36864
_cell_length_c     5.30581
_cell_angle_alpha  89.97816
_cell_angle_beta   120.42372
_cell_angle_gamma  119.99417
_cell_volume       107.46758
_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
  Zr1 Zr 0.75349 0.37665 0.13014 1.00000
  Zr2 Zr 0.24651 0.62335 0.86986 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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