Cu2SiP4

Alexandria ALEX

Alex-ID: agm005285143 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式

Cu2SiP4

Alex-ID

agm005285143

元素数

位点数

空间群

I4_1/a (#88)

晶系

tetragonal

体积

455.02

Å³

晶胞参数 a

10.2021

晶胞参数 b

10.2021

晶胞参数 c

10.2021

α 角

92.92

β 角

92.92

γ 角

153.90

组成

元素组成（原子分数）

组成信息

化学式

Cu2SiP4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.3907

eV/atom

形成能

0.2546

eV/atom

校正后总能量

-134.3995

原始总能量

-134.3995

电子结构

间接带隙

0.0000

直接带隙

0.0050

费米能级态密度

12.7125

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_2768_spg88

分解产物

Cu CuSi2P3 CuP2

计算时间

2023-05-12 07:16:54.498470

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: agm005285143).

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 agm005285143
data_agm005285143
_cell_length_a     10.20214
_cell_length_b     10.20214
_cell_length_c     10.20214
_cell_angle_alpha  92.92152
_cell_angle_beta   92.92152
_cell_angle_gamma  153.90475
_cell_volume       455.02315
_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
  Cu1 Cu 0.57795 0.67925 0.37892 1.00000
  Cu2 Cu 0.30032 0.19903 0.62108 1.00000
  Cu3 Cu 0.92925 0.05032 0.60129 1.00000
  Cu4 Cu 0.67205 0.07075 0.12108 1.00000
  Cu5 Cu 0.44903 0.32795 0.39871 1.00000
  Cu6 Cu 0.94968 0.55097 0.87892 1.00000
  Cu7 Cu 0.32075 0.69968 0.89871 1.00000
  Cu8 Cu 0.80097 0.42205 0.10129 1.00000
  Si1 Si 0.12500 0.37500 0.25000 1.00000
  Si2 Si 0.12500 0.87500 0.75000 1.00000
  Si3 Si 0.62500 0.87500 0.75000 1.00000
  Si4 Si 0.12500 0.87500 0.25000 1.00000
  P1 P 0.38833 0.45854 0.76664 1.00000
  P2 P 0.69190 0.62169 0.23336 1.00000
  P3 P 0.70854 0.44190 0.57021 1.00000
  P4 P 0.86167 0.29146 0.73336 1.00000
  P5 P 0.87169 0.13833 0.42979 1.00000
  P6 P 0.55810 0.12831 0.26664 1.00000
  P7 P 0.54146 0.30810 0.92979 1.00000
  P8 P 0.37831 0.61167 0.07021 1.00000
  P9 P 0.16704 0.54177 0.58783 1.00000
  P10 P 0.95394 0.57921 0.41217 1.00000
  P11 P 0.79177 0.70394 0.87473 1.00000
  P12 P 0.08296 0.20823 0.91217 1.00000
  P13 P 0.82921 0.91704 0.12527 1.00000
  P14 P 0.29606 0.17079 0.08783 1.00000
  P15 P 0.45823 0.04606 0.62527 1.00000
  P16 P 0.42079 0.83296 0.37473 1.00000

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