Ca3Cu8Pt

Alexandria ALEX

Alex-ID: agm017125947 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

Ca3Cu8Pt

Alex-ID

agm017125947

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

395.84

Å³

晶胞参数 a

5.1641

晶胞参数 b

5.1641

晶胞参数 c

17.1396

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ca3Cu8Pt

6.00 · 25.0%

16.00 · 66.7%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0089

eV/atom

形成能

-0.2209

eV/atom

校正后总能量

-96.0488

原始总能量

-96.0488

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.4473

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C8_28_spg194

分解产物

CaCu5 Ca3Pt2 Cu

计算时间

2025-01-14 08:54:09

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: agm017125947).

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 agm017125947
data_agm017125947
_cell_length_a     5.16411
_cell_length_b     5.16411
_cell_length_c     17.13962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.84342
_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 0.66667 0.33333 0.46373 1.00000
  Ca2 Ca 0.33333 0.66667 0.53627 1.00000
  Ca3 Ca 0.33333 0.66667 0.96373 1.00000
  Ca4 Ca 0.66667 0.33333 0.03627 1.00000
  Ca5 Ca 0.66667 0.33333 0.25000 1.00000
  Ca6 Ca 0.33333 0.66667 0.75000 1.00000
  Cu1 Cu 0.83290 0.66580 0.86930 1.00000
  Cu2 Cu 0.33420 0.16710 0.86930 1.00000
  Cu3 Cu 0.83290 0.16710 0.86930 1.00000
  Cu4 Cu 0.16710 0.33420 0.13070 1.00000
  Cu5 Cu 0.66580 0.83290 0.13070 1.00000
  Cu6 Cu 0.16710 0.83290 0.13070 1.00000
  Cu7 Cu 0.16710 0.33420 0.36930 1.00000
  Cu8 Cu 0.66580 0.83290 0.36930 1.00000
  Cu9 Cu 0.16710 0.83290 0.36930 1.00000
  Cu10 Cu 0.83290 0.66580 0.63070 1.00000
  Cu11 Cu 0.33420 0.16710 0.63070 1.00000
  Cu12 Cu 0.83290 0.16710 0.63070 1.00000
  Cu13 Cu 0.66667 0.33333 0.75000 1.00000
  Cu14 Cu 0.33333 0.66667 0.25000 1.00000
  Cu15 Cu 0.00000 0.00000 0.75000 1.00000
  Cu16 Cu 0.00000 0.00000 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000

获取直接链接