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Ba3(SiP2)2

Alexandria ALEX

Alex-ID: agm005648973 · 空间群: C2/c (#15)

基础信息

化学式
Ba3(SiP2)2
Alex-ID
agm005648973
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
497.73
ų
晶胞参数 a
7.1170
Å
晶胞参数 b
8.8758
Å
晶胞参数 c
9.0605
Å
α 角
119.33
°
β 角
86.46
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3(SiP2)2
Ba
6.00 · 33.3%
Si
4.00 · 22.2%
P
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0793
eV/atom
形成能
-0.7232
eV/atom
校正后总能量
-89.5243
eV
原始总能量
-89.5243
eV

电子结构

间接带隙
0.6212
eV
直接带隙
0.6212
eV
费米能级态密度
-0.1100
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1250_spg66

分解产物

Ba3(Si2P3)2 Ba4SiP4 Si

计算时间

2023-06-28 07:23:38.870712

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: agm005648973).

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 agm005648973
data_agm005648973
_cell_length_a     7.11697
_cell_length_b     8.87578
_cell_length_c     9.06046
_cell_angle_alpha  119.32800
_cell_angle_beta   86.46456
_cell_angle_gamma  90.00000
_cell_volume       497.73107
_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 0.05028 0.74631 0.74703 1.00000
  Ba2 Ba 0.44972 0.99929 0.25297 1.00000
  Ba3 Ba 0.94972 0.25369 0.25297 1.00000
  Ba4 Ba 0.55028 0.00071 0.74703 1.00000
  Ba5 Ba 0.75000 0.50924 0.00000 1.00000
  Ba6 Ba 0.25000 0.49076 1.00000 1.00000
  Si1 Si 0.50109 0.53806 0.38386 1.00000
  Si2 Si 0.99891 0.15419 0.61614 1.00000
  Si3 Si 0.49891 0.46194 0.61614 1.00000
  Si4 Si 0.00109 0.84581 0.38386 1.00000
  P1 P 0.50616 0.70625 0.85895 1.00000
  P2 P 0.99384 0.84730 0.14105 1.00000
  P3 P 0.49384 0.29375 0.14105 1.00000
  P4 P 0.00616 0.15269 0.85895 1.00000
  P5 P 0.80523 0.65702 0.42574 1.00000
  P6 P 0.69477 0.23129 0.57426 1.00000
  P7 P 0.19477 0.34298 0.57426 1.00000
  P8 P 0.30523 0.76871 0.42574 1.00000
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