Ba6Sr2Ta(OsO6)3

Alexandria ALEX

Alex-ID: agm010914031 · 空间群: P3m1 (#156)

Alexandria Database API

基础信息

化学式

Ba6Sr2Ta(OsO6)3

Alex-ID

agm010914031

元素数

位点数

空间群

P3m1 (#156)

晶系

trigonal

体积

492.76

Å³

晶胞参数 a

6.0543

晶胞参数 b

6.0543

晶胞参数 c

15.5229

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ba6Sr2Ta(OsO6)3

6.00 · 20.0%

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0141

eV/atom

形成能

-2.6995

eV/atom

校正后总能量

-230.6899

原始总能量

-218.0487

电子结构

间接带隙

0.4163

直接带隙

0.4203

费米能级态密度

0.1240

总磁矩

7.0283

μB

其他信息

原型 ID

AB2C3D6E18_6_spg156

分解产物

Ba3SrOs2O9 Ba3SrTa2O9

计算时间

2024-12-09 02:14:27

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: agm010914031).

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 agm010914031
data_agm010914031
_cell_length_a     6.05433
_cell_length_b     6.05433
_cell_length_c     15.52285
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       492.75815
_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 0.00000 0.38062 1.00000
  Ba2 Ba 0.66667 0.33333 0.61855 1.00000
  Ba3 Ba 0.66667 0.33333 0.89087 1.00000
  Ba4 Ba 0.00000 0.00000 0.10695 1.00000
  Ba5 Ba 0.33333 0.66667 0.24763 1.00000
  Ba6 Ba 0.33333 0.66667 0.75465 1.00000
  Sr1 Sr 0.33333 0.66667 0.49497 1.00000
  Sr2 Sr 0.33333 0.66667 0.00303 1.00000
  Ta1 Ta 0.00000 0.00000 0.65682 1.00000
  Os1 Os 0.66667 0.33333 0.32964 1.00000
  Os2 Os 0.66667 0.33333 0.16750 1.00000
  Os3 Os 0.00000 0.00000 0.84043 1.00000
  O1 O 0.16008 0.83992 0.59993 1.00000
  O2 O 0.16008 0.32016 0.59993 1.00000
  O3 O 0.67984 0.83992 0.59993 1.00000
  O4 O 0.51268 0.48732 0.39634 1.00000
  O5 O 0.51268 0.02536 0.39634 1.00000
  O6 O 0.97464 0.48732 0.39634 1.00000
  O7 O 0.51304 0.48696 0.10056 1.00000
  O8 O 0.51304 0.02608 0.10056 1.00000
  O9 O 0.97392 0.48696 0.10056 1.00000
  O10 O 0.15533 0.84467 0.90544 1.00000
  O11 O 0.15533 0.31065 0.90544 1.00000
  O12 O 0.68935 0.84467 0.90544 1.00000
  O13 O 0.82668 0.17332 0.24807 1.00000
  O14 O 0.82668 0.65336 0.24807 1.00000
  O15 O 0.34664 0.17332 0.24807 1.00000
  O16 O 0.84876 0.15124 0.75296 1.00000
  O17 O 0.84876 0.69751 0.75296 1.00000
  O18 O 0.30249 0.15124 0.75296 1.00000

获取直接链接