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Ba5(Ni6Sn)2

Alexandria ALEX

Alex-ID: agm012145012 · 空间群: C2/m (#12)

基础信息

化学式
Ba5(Ni6Sn)2
Alex-ID
agm012145012
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
381.16
ų
晶胞参数 a
9.3062
Å
晶胞参数 b
9.3062
Å
晶胞参数 c
6.3453
Å
α 角
83.82
°
β 角
83.82
°
γ 角
44.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5(Ni6Sn)2
Ba
5.00 · 26.3%
Ni
12.00 · 63.2%
Sn
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.2698
eV/atom
形成能
0.0725
eV/atom
校正后总能量
-85.6490
eV
原始总能量
-85.6490
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
15.5281
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_33_spg12

分解产物

Ba2Ni3 Ba2Sn Ni

计算时间

2024-07-11 04:00:15.929532

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: agm012145012).

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 agm012145012
data_agm012145012
_cell_length_a     9.30621
_cell_length_b     9.30621
_cell_length_c     6.34529
_cell_angle_alpha  83.82424
_cell_angle_beta   83.82424
_cell_angle_gamma  44.29270
_cell_volume       381.15735
_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 0.22234 0.22234 0.09644 1.00000
  Ba2 Ba 0.31234 0.31234 0.55970 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.68766 0.68766 0.44030 1.00000
  Ba5 Ba 0.77766 0.77766 0.90356 1.00000
  Ni1 Ni 0.89824 0.89824 0.53682 1.00000
  Ni2 Ni 0.07508 0.67347 0.24279 1.00000
  Ni3 Ni 0.67347 0.07508 0.24279 1.00000
  Ni4 Ni 0.24218 0.58165 0.87948 1.00000
  Ni5 Ni 0.58165 0.24218 0.87948 1.00000
  Ni6 Ni 0.45828 0.45828 0.18001 1.00000
  Ni7 Ni 0.54172 0.54172 0.81999 1.00000
  Ni8 Ni 0.75782 0.41835 0.12052 1.00000
  Ni9 Ni 0.41835 0.75782 0.12052 1.00000
  Ni10 Ni 0.92492 0.32653 0.75721 1.00000
  Ni11 Ni 0.32653 0.92492 0.75721 1.00000
  Ni12 Ni 0.10176 0.10176 0.46318 1.00000
  Sn1 Sn 0.72855 0.27145 0.50000 1.00000
  Sn2 Sn 0.27145 0.72855 0.50000 1.00000
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