Ba2Sr(NiSb)6

Alexandria ALEX

Alex-ID: agm020384657 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2Sr(NiSb)6

Alex-ID

agm020384657

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

342.09

Å³

晶胞参数 a

6.4057

晶胞参数 b

6.5055

晶胞参数 c

8.9187

α 角

79.48

β 角

69.43

γ 角

86.89

组成

元素组成（原子分数）

组成信息

化学式

Ba2Sr(NiSb)6

2.00 · 13.3%

1.00 · 6.7%

6.00 · 40.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5373

eV/atom

校正后总能量

-73.0162

原始总能量

-73.0162

电子结构

间接带隙

0.0000

直接带隙

0.0277

费米能级态密度

10.7607

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6D6_10_spg12

分解产物

Ba2Sr(NiSb)6

计算时间

2025-01-26 09:30:26

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: agm020384657).

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 agm020384657
data_agm020384657
_cell_length_a     6.40570
_cell_length_b     6.50548
_cell_length_c     8.91874
_cell_angle_alpha  79.47530
_cell_angle_beta   69.42810
_cell_angle_gamma  86.89313
_cell_volume       342.08882
_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 0.33328 0.66718 0.33323 1.00000
  Ba2 Ba 0.66672 0.33282 0.66677 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.96589 0.85689 0.64269 1.00000
  Ni2 Ni 0.29924 0.52652 0.97353 1.00000
  Ni3 Ni 0.63818 0.18362 0.29938 1.00000
  Ni4 Ni 0.70076 0.47348 0.02647 1.00000
  Ni5 Ni 0.03411 0.14311 0.35731 1.00000
  Ni6 Ni 0.36182 0.81638 0.70062 1.00000
  Sb1 Sb 0.08241 0.51706 0.78508 1.00000
  Sb2 Sb 0.41299 0.18358 0.11424 1.00000
  Sb3 Sb 0.74755 0.85168 0.45181 1.00000
  Sb4 Sb 0.58701 0.81642 0.88576 1.00000
  Sb5 Sb 0.91759 0.48294 0.21492 1.00000
  Sb6 Sb 0.25245 0.14832 0.54819 1.00000

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