Ca3Y(AlCu2)4

Alexandria ALEX

Alex-ID: agm061652007 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ca3Y(AlCu2)4

Alex-ID

agm061652007

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

307.41

Å³

晶胞参数 a

20.0658

晶胞参数 b

20.0658

晶胞参数 c

20.0658

α 角

12.08

β 角

12.08

γ 角

12.08

组成

元素组成（原子分数）

组成信息

化学式

Ca3Y(AlCu2)4

3.00 · 18.8%

1.00 · 6.3%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0196

eV/atom

形成能

-0.2539

eV/atom

校正后总能量

-64.7939

原始总能量

-64.7939

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.1827

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D8_18_spg12

分解产物

CaAlCu2 YAl2Cu3 CaCu

计算时间

2025-03-07 23:15:46

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: agm061652007).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm061652007
data_agm061652007
_cell_length_a     20.06583
_cell_length_b     20.06583
_cell_length_c     20.06583
_cell_angle_alpha  12.07673
_cell_angle_beta   12.07673
_cell_angle_gamma  12.07673
_cell_volume       307.41077
_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 0.25159 0.25159 0.25159 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ca3 Ca 0.74841 0.74841 0.74841 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.87607 0.87607 0.87607 1.00000
  Al2 Al 0.12393 0.12393 0.12393 1.00000
  Al3 Al 0.37226 0.37226 0.37226 1.00000
  Al4 Al 0.62774 0.62774 0.62774 1.00000
  Cu1 Cu 0.20175 0.20175 0.20175 1.00000
  Cu2 Cu 0.45030 0.45030 0.45030 1.00000
  Cu3 Cu 0.69849 0.69849 0.69849 1.00000
  Cu4 Cu 0.95184 0.95184 0.95184 1.00000
  Cu5 Cu 0.79825 0.79825 0.79825 1.00000
  Cu6 Cu 0.04816 0.04816 0.04816 1.00000
  Cu7 Cu 0.30151 0.30151 0.30151 1.00000
  Cu8 Cu 0.54970 0.54970 0.54970 1.00000

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