Na5(BS3)2

Alexandria ALEX

Alex-ID: agm005673243 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Na5(BS3)2

Alex-ID

agm005673243

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

555.06

Å³

晶胞参数 a

6.7065

晶胞参数 b

6.7065

晶胞参数 c

14.2253

α 角

77.85

β 角

77.85

γ 角

63.56

组成

元素组成（原子分数）

组成信息

化学式

Na5(BS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1000

eV/atom

形成能

-1.0983

eV/atom

校正后总能量

-117.9849

原始总能量

-110.0234

电子结构

间接带隙

0.1563

直接带隙

0.2608

费米能级态密度

6.1111

总磁矩

2.0157

μB

其他信息

原型 ID

A2B5C6_4_spg15

分解产物

Na2B2S5 NaS2 Na3BS3

计算时间

2023-06-19 15:49:59.201529

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: agm005673243).

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 agm005673243
data_agm005673243
_cell_length_a     6.70648
_cell_length_b     6.70647
_cell_length_c     14.22528
_cell_angle_alpha  77.85409
_cell_angle_beta   77.85408
_cell_angle_gamma  63.56046
_cell_volume       555.06170
_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
  Na1 Na 0.69163 0.21739 0.99978 1.00000
  Na2 Na 0.78261 0.30837 0.50022 1.00000
  Na3 Na 0.30837 0.78261 0.00022 1.00000
  Na4 Na 0.21739 0.69163 0.49978 1.00000
  Na5 Na 0.73224 0.95268 0.72708 1.00000
  Na6 Na 0.04732 0.26776 0.77292 1.00000
  Na7 Na 0.26776 0.04732 0.27292 1.00000
  Na8 Na 0.95268 0.73224 0.22708 1.00000
  Na9 Na 0.36951 0.63049 0.75000 1.00000
  Na10 Na 0.63049 0.36951 0.25000 1.00000
  B1 B 0.37000 0.09850 0.57505 1.00000
  B2 B 0.90150 0.63000 0.92495 1.00000
  B3 B 0.63000 0.90150 0.42495 1.00000
  B4 B 0.09850 0.37000 0.07505 1.00000
  S1 S 0.11798 0.02585 0.62381 1.00000
  S2 S 0.97415 0.88202 0.87619 1.00000
  S3 S 0.88202 0.97415 0.37619 1.00000
  S4 S 0.02585 0.11798 0.12381 1.00000
  S5 S 0.39560 0.30977 0.63756 1.00000
  S6 S 0.69023 0.60440 0.86244 1.00000
  S7 S 0.60440 0.69023 0.36244 1.00000
  S8 S 0.30977 0.39560 0.13756 1.00000
  S9 S 0.64460 0.81315 0.56502 1.00000
  S10 S 0.18685 0.35540 0.93498 1.00000
  S11 S 0.35540 0.18685 0.43498 1.00000
  S12 S 0.81315 0.64460 0.06502 1.00000

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