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Ba3Si7Pt4

Alexandria ALEX

Alex-ID: agm010047741 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba3Si7Pt4
Alex-ID
agm010047741
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
324.31
ų
晶胞参数 a
8.6906
Å
晶胞参数 b
8.6906
Å
晶胞参数 c
11.1548
Å
α 角
56.44
°
β 角
56.44
°
γ 角
27.93
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Si7Pt4
Ba
3.00 · 21.4%
Si
7.00 · 50.0%
Pt
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.2034
eV/atom
形成能
-0.5226
eV/atom
校正后总能量
-75.3985
eV
原始总能量
-75.3984
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0382
eV
费米能级态密度
4.9813
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_32_spg12

分解产物

BaSi3Pt Ba(SiPt)4 BaSiPt

计算时间

2024-04-06 15:05:47

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: agm010047741).

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 agm010047741
data_agm010047741
_cell_length_a     8.69059
_cell_length_b     8.69059
_cell_length_c     11.15483
_cell_angle_alpha  56.44359
_cell_angle_beta   56.44359
_cell_angle_gamma  27.92716
_cell_volume       324.31379
_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 0.72562 0.72562 0.32367 1.00000
  Ba2 Ba 0.27438 0.27438 0.67633 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.59191 0.59191 0.71926 1.00000
  Si2 Si 0.52223 0.52223 0.34528 1.00000
  Si3 Si 0.19681 0.19681 0.09453 1.00000
  Si4 Si 0.40809 0.40809 0.28074 1.00000
  Si5 Si 0.80319 0.80319 0.90547 1.00000
  Si6 Si 0.00000 0.00000 0.50000 1.00000
  Si7 Si 0.47777 0.47777 0.65472 1.00000
  Pt1 Pt 0.37047 0.37047 0.91661 1.00000
  Pt2 Pt 0.62953 0.62953 0.08339 1.00000
  Pt3 Pt 0.07994 0.07994 0.62060 1.00000
  Pt4 Pt 0.92006 0.92006 0.37940 1.00000
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