导航

HEAS Data Platform · 材料科学计算数据库

Cu3SiP2

Alexandria ALEX

Alex-ID: agm005509525 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Cu3SiP2
Alex-ID
agm005509525
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
175.36
ų
晶胞参数 a
5.0530
Å
晶胞参数 b
5.0526
Å
晶胞参数 c
7.9323
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3SiP2
P
4.00 · 33.3%
Si
2.00 · 16.7%
Cu
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.4423
eV/atom
形成能
0.3301
eV/atom
校正后总能量
-53.4836
eV
原始总能量
-53.4836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
5.2930
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_631_spg194

分解产物

Cu CuSi2P3 CuP2

计算时间

2023-05-02 09:18:32

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: agm005509525).

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 agm005509525
data_agm005509525
_cell_length_a     5.05303
_cell_length_b     5.05262
_cell_length_c     7.93230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01751
_cell_volume       175.35660
_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
  P1 P 0.66669 0.33365 0.99196 1.00000
  P2 P 0.33331 0.66635 0.49196 1.00000
  P3 P 0.33331 0.66635 0.00804 1.00000
  P4 P 0.66669 0.33365 0.50804 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66676 0.83329 0.25000 1.00000
  Cu2 Cu 0.16662 0.83325 0.25000 1.00000
  Cu3 Cu 0.16654 0.33303 0.25000 1.00000
  Cu4 Cu 0.33324 0.16671 0.75000 1.00000
  Cu5 Cu 0.83338 0.16675 0.75000 1.00000
  Cu6 Cu 0.83346 0.66697 0.75000 1.00000
获取直接链接