Ba3Sr3Ni2OsO12

Alexandria ALEX

Alex-ID: agm010811554 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ba3Sr3Ni2OsO12

Alex-ID

agm010811554

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

316.03

Å³

晶胞参数 a

7.1481

晶胞参数 b

7.1481

晶胞参数 c

10.7187

α 角

55.88

β 角

55.88

γ 角

46.81

组成

元素组成（原子分数）

组成信息

化学式

Ba3Sr3Ni2OsO12

3.00 · 14.3%

2.00 · 9.5%

1.00 · 4.8%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0394

eV/atom

形成能

-2.2928

eV/atom

校正后总能量

-141.2809

原始总能量

-128.5254

电子结构

间接带隙

0.0000

直接带隙

0.0231

费米能级态密度

11.3432

总磁矩

4.0084

μB

其他信息

原型 ID

AB2C3D3E12_2_spg8

分解产物

BaNiO3 Ba11(OsO6)4 Ba2OsO6 NiO SrO

计算时间

2024-11-02 06:39:12.778159

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: agm010811554).

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 agm010811554
data_agm010811554
_cell_length_a     7.14815
_cell_length_b     7.14815
_cell_length_c     10.71869
_cell_angle_alpha  55.88008
_cell_angle_beta   55.88008
_cell_angle_gamma  46.80729
_cell_volume       316.02561
_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 0.32200 0.32200 0.64820 1.00000
  Ba2 Ba 0.64583 0.64583 0.00415 1.00000
  Ba3 Ba 0.34839 0.34839 0.00440 1.00000
  Sr1 Sr 0.96328 0.96328 0.35461 1.00000
  Sr2 Sr 0.68272 0.68272 0.35396 1.00000
  Sr3 Sr 0.04204 0.04204 0.63776 1.00000
  Ni1 Ni 0.33180 0.33180 0.33552 1.00000
  Ni2 Ni 0.67118 0.67118 0.66124 1.00000
  Os1 Os 0.99738 0.99738 0.00190 1.00000
  O1 O 0.16730 0.16730 0.33514 1.00000
  O2 O 0.84957 0.84957 0.00006 1.00000
  O3 O 0.51443 0.51443 0.66407 1.00000
  O4 O 0.83144 0.83144 0.66291 1.00000
  O5 O 0.50077 0.50077 0.32560 1.00000
  O6 O 0.14380 0.14380 0.00766 1.00000
  O7 O 0.67922 0.15414 0.16105 1.00000
  O8 O 0.31548 0.83955 0.84370 1.00000
  O9 O 0.99783 0.50186 0.49667 1.00000
  O10 O 0.50186 0.99783 0.49667 1.00000
  O11 O 0.15414 0.67922 0.16105 1.00000
  O12 O 0.83955 0.31548 0.84370 1.00000

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