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Ba5SrS6

Alexandria ALEX

Alex-ID: agm003676833 · 空间群: C2/m (#12)

基础信息

化学式
Ba5SrS6
Alex-ID
agm003676833
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
392.45
ų
晶胞参数 a
7.8301
Å
晶胞参数 b
7.8359
Å
晶胞参数 c
7.8352
Å
α 角
60.00
°
β 角
80.39
°
γ 角
70.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5SrS6
Ba
5.00 · 41.7%
Sr
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0101
eV/atom
形成能
-2.4138
eV/atom
校正后总能量
-65.0341
eV
原始总能量
-61.0534
eV

电子结构

间接带隙
2.1863
eV
直接带隙
2.3630
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

SrS BaS

计算时间

2022-04-10 03:54:37.278383

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: agm003676833).

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 agm003676833
data_agm003676833
_cell_length_a     7.83006
_cell_length_b     7.83591
_cell_length_c     7.83525
_cell_angle_alpha  59.99720
_cell_angle_beta   80.39402
_cell_angle_gamma  70.50557
_cell_volume       392.45250
_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 0.16673 0.66654 1.00000
  Ba2 Ba 0.00000 0.33331 0.33338 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 1.00000 0.66669 0.66662 1.00000
  Ba5 Ba 0.50000 0.83327 0.33346 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75470 0.08173 0.32460 1.00000
  S2 S 0.24530 0.59368 0.32460 1.00000
  S3 S 0.24481 0.24288 0.00000 1.00000
  S4 S 0.75519 0.75712 1.00000 1.00000
  S5 S 0.75470 0.40632 0.67540 1.00000
  S6 S 0.24530 0.91827 0.67540 1.00000
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