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BaSi8Ni2Pd

Alexandria ALEX

Alex-ID: agm004893530 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
BaSi8Ni2Pd
Alex-ID
agm004893530
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
201.59
ų
晶胞参数 a
5.4985
Å
晶胞参数 b
5.4985
Å
晶胞参数 c
8.3280
Å
α 角
70.72
°
β 角
70.72
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaSi8Ni2Pd
Ba
1.00 · 8.3%
Si
8.00 · 66.7%
Ni
2.00 · 16.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3521
eV/atom
形成能
-0.0238
eV/atom
校正后总能量
-62.3528
eV
原始总能量
-62.3528
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0482
eV
费米能级态密度
4.7859
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_306_spg148

分解产物

BaSi3Pd Si2Ni Si

计算时间

2023-01-06 20:28:16.856916

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: agm004893530).

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 agm004893530
data_agm004893530
_cell_length_a     5.49851
_cell_length_b     5.49851
_cell_length_c     8.32795
_cell_angle_alpha  70.72371
_cell_angle_beta   70.72371
_cell_angle_gamma  60.00000
_cell_volume       201.58745
_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 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.11040 0.11040 0.66881 1.00000
  Si2 Si 0.54887 0.36879 0.14640 1.00000
  Si3 Si 0.88960 0.88960 0.33119 1.00000
  Si4 Si 0.93595 0.54887 0.14640 1.00000
  Si5 Si 0.06405 0.45113 0.85360 1.00000
  Si6 Si 0.36879 0.93595 0.14640 1.00000
  Si7 Si 0.63121 0.06405 0.85360 1.00000
  Si8 Si 0.45113 0.63121 0.85360 1.00000
  Ni1 Ni 0.21963 0.21963 0.34110 1.00000
  Ni2 Ni 0.78037 0.78037 0.65890 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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