Ba(NaSi2)2

Alexandria ALEX

Alex-ID: agm003237331 · 空间群: Ima2 (#46)

Alexandria Database API

基础信息

化学式

Ba(NaSi2)2

Alex-ID

agm003237331

元素数

位点数

空间群

Ima2 (#46)

晶系

orthorhombic

体积

741.50

Å³

晶胞参数 a

11.0962

晶胞参数 b

11.0968

晶胞参数 c

11.0968

α 角

134.58

β 角

128.96

γ 角

70.69

组成

元素组成（原子分数）

组成信息

化学式

Ba(NaSi2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1680

eV/atom

校正后总能量

-109.7160

原始总能量

-109.7160

电子结构

间接带隙

1.0507

直接带隙

1.1424

费米能级态密度

-0.0078

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_323_spg46

分解产物

Ba(NaSi2)2

计算时间

2021-12-22 03:33:32.728581

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: agm003237331).

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 agm003237331
data_agm003237331
_cell_length_a     11.09622
_cell_length_b     11.09676
_cell_length_c     11.09676
_cell_angle_alpha  134.57951
_cell_angle_beta   128.96041
_cell_angle_gamma  70.69074
_cell_volume       741.50359
_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 0.00000 0.99985 0.99985 1.00000
  Ba2 Ba 0.08296 0.16413 0.58117 1.00000
  Ba3 Ba 0.91704 0.49820 0.08116 1.00000
  Ba4 Ba 0.50000 0.99993 0.49993 1.00000
  Na1 Na 0.50000 0.50130 0.00130 1.00000
  Na2 Na 0.00000 0.50139 0.50139 1.00000
  Na3 Na 0.25971 0.22821 0.03651 1.00000
  Na4 Na 0.30828 0.77679 0.53648 1.00000
  Na5 Na 0.37412 0.79060 0.91654 1.00000
  Na6 Na 0.62588 0.54241 0.41648 1.00000
  Na7 Na 0.74029 0.77680 0.96850 1.00000
  Na8 Na 0.69172 0.22820 0.46851 1.00000
  Si1 Si 0.11465 0.80384 0.18915 1.00000
  Si2 Si 0.21964 0.54401 0.08314 1.00000
  Si3 Si 0.03916 0.86350 0.58321 1.00000
  Si4 Si 0.78036 0.86350 0.32437 1.00000
  Si5 Si 0.26216 0.45274 0.43402 1.00000
  Si6 Si 0.20376 0.67778 0.97411 1.00000
  Si7 Si 0.27639 0.30621 0.52982 1.00000
  Si8 Si 0.36828 0.19331 0.32498 1.00000
  Si9 Si 0.79624 0.77036 0.47402 1.00000
  Si10 Si 0.72361 0.25343 0.02982 1.00000
  Si11 Si 0.63172 0.95670 0.82503 1.00000
  Si12 Si 0.51878 0.45279 0.69064 1.00000
  Si13 Si 0.73784 0.17186 0.19058 1.00000
  Si14 Si 0.96084 0.54406 0.82434 1.00000
  Si15 Si 0.48122 0.17186 0.93401 1.00000
  Si16 Si 0.88535 0.07450 0.68918 1.00000

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