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Sr2Zr(AlCu)2

Alexandria ALEX

Alex-ID: agm024852392 · 空间群: R-3m (#166)

基础信息

化学式
Sr2Zr(AlCu)2
Alex-ID
agm024852392
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
186.77
ų
晶胞参数 a
11.3878
Å
晶胞参数 b
11.3878
Å
晶胞参数 c
11.3878
Å
α 角
22.32
°
β 角
22.32
°
γ 角
22.32
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Zr(AlCu)2
Sr
2.00 · 28.6%
Zr
1.00 · 14.3%
Al
2.00 · 28.6%
Cu
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0337
eV/atom
形成能
-0.2529
eV/atom
校正后总能量
-29.5085
eV
原始总能量
-29.5085
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
5.7473
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_144_spg166

分解产物

SrAlCu2 SrCu Zr2Al3Cu Sr

计算时间

2025-06-08 12:55:30

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: agm024852392).

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 agm024852392
data_agm024852392
_cell_length_a     11.38784
_cell_length_b     11.38784
_cell_length_c     11.38784
_cell_angle_alpha  22.31836
_cell_angle_beta   22.31836
_cell_angle_gamma  22.31836
_cell_volume       186.77140
_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
  Sr1 Sr 0.89047 0.89047 0.89047 1.00000
  Sr2 Sr 0.10953 0.10953 0.10953 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.29153 0.29153 0.29153 1.00000
  Al2 Al 0.70847 0.70847 0.70847 1.00000
  Cu1 Cu 0.37421 0.37421 0.37421 1.00000
  Cu2 Cu 0.62579 0.62579 0.62579 1.00000
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