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Ca3GaCu8

Alexandria ALEX

Alex-ID: agm003585641 · 空间群: R3m (#160)

基础信息

化学式
Ca3GaCu8
Alex-ID
agm003585641
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
197.44
ų
晶胞参数 a
5.1624
Å
晶胞参数 b
5.1624
Å
晶胞参数 c
9.0591
Å
α 角
73.45
°
β 角
73.45
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3GaCu8
Ca
3.00 · 25.0%
Ga
1.00 · 8.3%
Cu
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0725
eV/atom
形成能
-0.0776
eV/atom
校正后总能量
-43.2458
eV
原始总能量
-43.2458
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
4.4442
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

Ca2GaCu2 CaCu5 CaGaCu

计算时间

2022-04-03 09:28:27.296776

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: agm003585641).

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 agm003585641
data_agm003585641
_cell_length_a     5.16237
_cell_length_b     5.16237
_cell_length_c     9.05914
_cell_angle_alpha  73.44558
_cell_angle_beta   73.44558
_cell_angle_gamma  60.00000
_cell_volume       197.44151
_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 0.37742 0.37742 0.86773 1.00000
  Ca2 Ca 0.99137 0.99137 0.02590 1.00000
  Ca3 Ca 0.50645 0.50645 0.48066 1.00000
  Ga1 Ga 0.87015 0.87015 0.38954 1.00000
  Cu1 Cu 0.94055 0.43449 0.19046 1.00000
  Cu2 Cu 0.44161 0.93881 0.68078 1.00000
  Cu3 Cu 0.43449 0.43449 0.19046 1.00000
  Cu4 Cu 0.93881 0.93881 0.68078 1.00000
  Cu5 Cu 0.18835 0.18835 0.43496 1.00000
  Cu6 Cu 0.68750 0.68750 0.93750 1.00000
  Cu7 Cu 0.43449 0.94055 0.19046 1.00000
  Cu8 Cu 0.93881 0.44161 0.68078 1.00000
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