BaTe(SO2)4

Alexandria ALEX

Alex-ID: agm005268482 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

BaTe(SO2)4

Alex-ID

agm005268482

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

619.25

Å³

晶胞参数 a

12.5619

晶胞参数 b

12.5619

晶胞参数 c

4.9572

α 角

88.84

β 角

88.84

γ 角

52.36

组成

元素组成（原子分数）

组成信息

化学式

BaTe(SO2)4

2.00 · 7.1%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.4318

eV/atom

形成能

-1.5758

eV/atom

校正后总能量

-166.6019

原始总能量

-150.0576

电子结构

间接带隙

0.9813

直接带隙

1.0092

费米能级态密度

-0.1566

总磁矩

4.0394

μB

其他信息

原型 ID

ABC4D8_113_spg12

分解产物

Te2SO7 S8O BaSO4 SO2

计算时间

2023-05-12 08:30:55.164208

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: agm005268482).

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 agm005268482
data_agm005268482
_cell_length_a     12.56186
_cell_length_b     12.56186
_cell_length_c     4.95716
_cell_angle_alpha  88.84039
_cell_angle_beta   88.84039
_cell_angle_gamma  52.35740
_cell_volume       619.24941
_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 0.78698 0.78698 0.18270 1.00000
  Ba2 Ba 0.21302 0.21302 0.81730 1.00000
  Te1 Te 0.63071 0.63071 0.75872 1.00000
  Te2 Te 0.36929 0.36929 0.24128 1.00000
  S1 S 0.42013 0.74368 0.47987 1.00000
  S2 S 0.25632 0.57987 0.52013 1.00000
  S3 S 0.57987 0.25632 0.52013 1.00000
  S4 S 0.74368 0.42013 0.47987 1.00000
  S5 S 0.40886 0.90804 0.31988 1.00000
  S6 S 0.09196 0.59114 0.68012 1.00000
  S7 S 0.59114 0.09196 0.68012 1.00000
  S8 S 0.90804 0.40886 0.31988 1.00000
  O1 O 0.70922 0.70922 0.65211 1.00000
  O2 O 0.29078 0.29078 0.34789 1.00000
  O3 O 0.89568 0.89568 0.50416 1.00000
  O4 O 0.10432 0.10432 0.49584 1.00000
  O5 O 0.40235 0.98106 0.55181 1.00000
  O6 O 0.01894 0.59765 0.44819 1.00000
  O7 O 0.59765 0.01894 0.44819 1.00000
  O8 O 0.98106 0.40235 0.55181 1.00000
  O9 O 0.28563 0.98406 0.15730 1.00000
  O10 O 0.01594 0.71437 0.84270 1.00000
  O11 O 0.71437 0.01594 0.84270 1.00000
  O12 O 0.98406 0.28563 0.15730 1.00000
  O13 O 0.53040 0.84808 0.15029 1.00000
  O14 O 0.15192 0.46960 0.84971 1.00000
  O15 O 0.46960 0.15192 0.84971 1.00000
  O16 O 0.84808 0.53040 0.15029 1.00000

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