Ca(GaCu)3

Alexandria ALEX

Alex-ID: agm003548643 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Ca(GaCu)3

Alex-ID

agm003548643

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

252.21

Å³

晶胞参数 a

7.7508

晶胞参数 b

7.7508

晶胞参数 c

6.5974

α 角

54.03

β 角

54.03

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ca(GaCu)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.1056

eV/atom

形成能

-0.1596

eV/atom

校正后总能量

-49.3740

原始总能量

-49.3740

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

3.3167

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_289_spg148

分解产物

Ca(GaCu)6 CaGa2 Cu

计算时间

2022-03-23 09:08:28.612219

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: agm003548643).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003548643
data_agm003548643
_cell_length_a     7.75078
_cell_length_b     7.75078
_cell_length_c     6.59738
_cell_angle_alpha  54.02631
_cell_angle_beta   54.02631
_cell_angle_gamma  60.00000
_cell_volume       252.20888
_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 0.32303 0.32303 0.03091 1.00000
  Ca2 Ca 0.67697 0.67697 0.96909 1.00000
  Ga1 Ga 0.43550 0.80668 0.61914 1.00000
  Ga2 Ga 0.80668 0.13868 0.61914 1.00000
  Ga3 Ga 0.13868 0.43550 0.61914 1.00000
  Ga4 Ga 0.86132 0.56450 0.38086 1.00000
  Ga5 Ga 0.19332 0.86132 0.38086 1.00000
  Ga6 Ga 0.56450 0.19332 0.38086 1.00000
  Cu1 Cu 0.21915 0.68772 0.14102 1.00000
  Cu2 Cu 0.95211 0.21915 0.14102 1.00000
  Cu3 Cu 0.68772 0.95211 0.14102 1.00000
  Cu4 Cu 0.31228 0.04789 0.85898 1.00000
  Cu5 Cu 0.04789 0.78085 0.85898 1.00000
  Cu6 Cu 0.78085 0.31228 0.85898 1.00000

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