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Ca(Al3Cu2)2

Alexandria ALEX

Alex-ID: agm003661901 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ca(Al3Cu2)2
Alex-ID
agm003661901
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
184.47
ų
晶胞参数 a
6.3991
Å
晶胞参数 b
6.3991
Å
晶胞参数 c
6.3991
Å
α 角
89.50
°
β 角
120.29
°
γ 角
120.29
°

组成

元素组成（原子分数）
组成信息
化学式
Ca(Al3Cu2)2
Ca
1.00 · 9.1%
Al
6.00 · 54.5%
Cu
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1132
eV/atom
形成能
-0.1559
eV/atom
校正后总能量
-42.8303
eV
原始总能量
-42.8303
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
3.4263
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

CaAl7Cu5 CaAl5Cu2 CaAl6Cu7

计算时间

2022-04-08 10:13:02.717667

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: agm003661901).

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 agm003661901
data_agm003661901
_cell_length_a     6.39912
_cell_length_b     6.39912
_cell_length_c     6.39912
_cell_angle_alpha  89.49836
_cell_angle_beta   120.29004
_cell_angle_gamma  120.29004
_cell_volume       184.46732
_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 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.89611 0.50776 1.00000
  Al2 Al 0.00000 0.50776 0.89611 1.00000
  Al3 Al 0.61166 0.10389 0.10389 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.38834 0.49224 0.49224 1.00000
  Al6 Al 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.25783 0.58439 1.00000
  Cu2 Cu 0.67344 0.41561 0.41561 1.00000
  Cu3 Cu 0.00000 0.58439 0.25783 1.00000
  Cu4 Cu 0.32656 0.74217 0.74217 1.00000
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