Ba4SiP4

Alexandria ALEX

Alex-ID: agm006037751 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Ba4SiP4

Alex-ID

agm006037751

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

567.70

Å³

晶胞参数 a

6.7092

晶胞参数 b

9.1987

晶胞参数 c

9.1987

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

Ba4SiP4

8.00 · 44.4%

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0296

eV/atom

形成能

-0.9404

eV/atom

校正后总能量

-86.4335

原始总能量

-86.4335

电子结构

间接带隙

0.4019

直接带隙

0.5042

费米能级态密度

-0.1663

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4_190_spg86

分解产物

Ba4SiP4

计算时间

2023-08-11 00:35:44.128162

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: agm006037751).

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 agm006037751
data_agm006037751
_cell_length_a     6.70915
_cell_length_b     9.19867
_cell_length_c     9.19867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       567.69834
_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 0.32120 0.26934 0.99991 1.00000
  Ba2 Ba 0.82120 0.50009 0.76934 1.00000
  Ba3 Ba 0.32120 0.73066 0.00009 1.00000
  Ba4 Ba 0.17880 0.23066 0.50009 1.00000
  Ba5 Ba 0.67880 0.99991 0.73066 1.00000
  Ba6 Ba 0.17880 0.76934 0.49991 1.00000
  Ba7 Ba 0.82120 0.49991 0.23066 1.00000
  Ba8 Ba 0.67880 0.00009 0.26934 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  P1 P 0.68977 0.71144 0.49993 1.00000
  P2 P 0.68977 0.28856 0.50007 1.00000
  P3 P 0.18977 0.99993 0.78856 1.00000
  P4 P 0.81023 0.21144 0.99993 1.00000
  P5 P 0.81023 0.78856 0.00007 1.00000
  P6 P 0.31023 0.49993 0.28856 1.00000
  P7 P 0.31023 0.50007 0.71144 1.00000
  P8 P 0.18977 0.00007 0.21144 1.00000

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