导航

HEAS Data Platform · 材料科学计算数据库

Ba4Cu3Si20

Alexandria ALEX

Alex-ID: agm003283149 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Ba4Cu3Si20
Alex-ID
agm003283149
元素数
3
位点数
54
空间群
Pm-3n (#223)
晶系
cubic
体积
1,118.21
ų
晶胞参数 a
10.3794
Å
晶胞参数 b
10.3794
Å
晶胞参数 c
10.3794
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba4Cu3Si20
Ba
8.00 · 14.8%
Cu
6.00 · 11.1%
Si
40.00 · 74.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2061
eV/atom
校正后总能量
-268.3940
eV
原始总能量
-268.3940
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
16.6881
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C20_0_spg223

分解产物

Ba4Cu3Si20

计算时间

2022-05-20 09:21:25.495402

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: agm003283149).

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 agm003283149
data_agm003283149
_cell_length_a     10.37945
_cell_length_b     10.37945
_cell_length_c     10.37945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1118.20847
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.25000 0.00000 0.50000 1.00000
  Ba4 Ba 0.75000 0.00000 0.50000 1.00000
  Ba5 Ba 0.50000 0.25000 0.00000 1.00000
  Ba6 Ba 0.50000 0.75000 0.00000 1.00000
  Ba7 Ba 0.00000 0.50000 0.25000 1.00000
  Ba8 Ba 0.00000 0.50000 0.75000 1.00000
  Cu1 Cu 0.25000 0.50000 0.00000 1.00000
  Cu2 Cu 0.75000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.25000 0.50000 1.00000
  Cu4 Cu 0.00000 0.75000 0.50000 1.00000
  Cu5 Cu 0.50000 0.00000 0.25000 1.00000
  Cu6 Cu 0.50000 0.00000 0.75000 1.00000
  Si1 Si 0.00000 0.11913 0.31120 1.00000
  Si2 Si 0.00000 0.88087 0.68880 1.00000
  Si3 Si 0.00000 0.88087 0.31120 1.00000
  Si4 Si 0.00000 0.11913 0.68880 1.00000
  Si5 Si 0.31120 0.00000 0.11913 1.00000
  Si6 Si 0.61913 0.50000 0.18880 1.00000
  Si7 Si 0.68880 0.00000 0.88087 1.00000
  Si8 Si 0.38087 0.50000 0.81120 1.00000
  Si9 Si 0.31120 0.00000 0.88087 1.00000
  Si10 Si 0.38087 0.50000 0.18880 1.00000
  Si11 Si 0.68880 0.00000 0.11913 1.00000
  Si12 Si 0.61913 0.50000 0.81120 1.00000
  Si13 Si 0.11913 0.31120 0.00000 1.00000
  Si14 Si 0.50000 0.81120 0.38087 1.00000
  Si15 Si 0.88087 0.68880 0.00000 1.00000
  Si16 Si 0.50000 0.18880 0.61913 1.00000
  Si17 Si 0.11913 0.68880 0.00000 1.00000
  Si18 Si 0.50000 0.18880 0.38087 1.00000
  Si19 Si 0.88087 0.31120 0.00000 1.00000
  Si20 Si 0.50000 0.81120 0.61913 1.00000
  Si21 Si 0.18880 0.61913 0.50000 1.00000
  Si22 Si 0.81120 0.38087 0.50000 1.00000
  Si23 Si 0.18880 0.38087 0.50000 1.00000
  Si24 Si 0.81120 0.61913 0.50000 1.00000
  Si25 Si 0.18376 0.18376 0.18376 1.00000
  Si26 Si 0.81624 0.81624 0.81624 1.00000
  Si27 Si 0.81624 0.81624 0.18376 1.00000
  Si28 Si 0.81624 0.18376 0.81624 1.00000
  Si29 Si 0.68376 0.68376 0.31624 1.00000
  Si30 Si 0.18376 0.18376 0.81624 1.00000
  Si31 Si 0.18376 0.81624 0.18376 1.00000
  Si32 Si 0.31624 0.31624 0.68376 1.00000
  Si33 Si 0.18376 0.81624 0.81624 1.00000
  Si34 Si 0.31624 0.31624 0.31624 1.00000
  Si35 Si 0.81624 0.18376 0.18376 1.00000
  Si36 Si 0.68376 0.68376 0.68376 1.00000
  Si37 Si 0.68376 0.31624 0.68376 1.00000
  Si38 Si 0.31624 0.68376 0.31624 1.00000
  Si39 Si 0.31624 0.68376 0.68376 1.00000
  Si40 Si 0.68376 0.31624 0.31624 1.00000
获取直接链接