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BaSbTeO6

Alexandria ALEX

Alex-ID: agm005078298 · 空间群: P312 (#149)

基础信息

化学式
BaSbTeO6
Alex-ID
agm005078298
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
153.09
ų
晶胞参数 a
5.5105
Å
晶胞参数 b
5.5105
Å
晶胞参数 c
5.8217
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaSbTeO6
Ba
1.00 · 11.1%
Sb
1.00 · 11.1%
Te
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0735
eV/atom
形成能
-2.1163
eV/atom
校正后总能量
-57.9824
eV
原始总能量
-53.7686
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3549
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

BaTeO4 Ba(SbO3)2 TeO2

计算时间

2022-12-19 11:35:05.435970

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: agm005078298).

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 agm005078298
data_agm005078298
_cell_length_a     5.51050
_cell_length_b     5.51051
_cell_length_c     5.82167
_cell_angle_alpha  90.00152
_cell_angle_beta   89.99868
_cell_angle_gamma  59.99792
_cell_volume       153.09186
_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 0.99998 0.00001 0.99999 1.00000
  Sb1 Sb 0.66663 0.66667 0.49999 1.00000
  Te1 Te 0.33331 0.33335 0.49999 1.00000
  O1 O 0.99387 0.39151 0.30275 1.00000
  O2 O 0.39147 0.99390 0.69723 1.00000
  O3 O 0.61454 0.39158 0.69726 1.00000
  O4 O 0.99382 0.61463 0.69724 1.00000
  O5 O 0.39155 0.61457 0.30272 1.00000
  O6 O 0.61459 0.99385 0.30274 1.00000
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